5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid

C37H36N4O12S — CID 155320317

IUPAC5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1)C(C)C
InChIInChI=1S/C37H36N4O12S/c1-21(2)32(40(36(44)51-4)33-29-11-7-5-9-27(29)28-10-6-8-12-30(28)33)35(43)38-22(3)34(42)39-24-14-13-23(31(19-24)54(48,49)50)20-52-37(45)53-26-17-15-25(16-18-26)41(46)47/h5-19,21-22,32-33H,20H2,1-4H3,(H,38,43)(H,39,42)(H,48,49,50)/t22-,32-/m0/s1
InChIKeyRAJRXRGRCRCWHE-ICACTRECSA-N
MW760.78 g/mol
LogP5.86
Rot. Bonds12

About 5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid

5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid (PubChem CID 155320317) has the molecular formula C37H36N4O12S and a molecular weight of 760.78 g/mol. Its IUPAC name is 5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid
PubChem CID155320317
Molecular FormulaC37H36N4O12S
Molecular Weight760.78 g/mol
Exact Mass760.21
IUPAC Name5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1)C(C)C
InChIInChI=1S/C37H36N4O12S/c1-21(2)32(40(36(44)51-4)33-29-11-7-5-9-27(29)28-10-6-8-12-30(28)33)35(43)38-22(3)34(42)39-24-14-13-23(31(19-24)54(48,49)50)20-52-37(45)53-26-17-15-25(16-18-26)41(46)47/h5-19,21-22,32-33H,20H2,1-4H3,(H,38,43)(H,39,42)(H,48,49,50)/t22-,32-/m0/s1
InChIKeyRAJRXRGRCRCWHE-ICACTRECSA-N
XLogP5.86
TPSA220.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.78
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate
CID 175266940
2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid
CID 175415142
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178179801
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
[5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate
CID 175367797
[4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 170907074
(2R)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid
CID 99909238
[4-[[(2S,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 160954158
2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 76853877
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
[4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 158514363
[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid?
The IUPAC name of 5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid (CID 155320317) is 5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid?
The canonical SMILES for 5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid is COC(=O)N(C1c2ccccc2-c2ccccc21)[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1)C(C)C.
What is the InChIKey of 5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid?
The InChIKey is RAJRXRGRCRCWHE-ICACTRECSA-N. The full InChI is InChI=1S/C37H36N4O12S/c1-21(2)32(40(36(44)51-4)33-29-11-7-5-9-27(29)28-10-6-8-12-30(28)33)35(43)38-22(3)34(42)39-24-14-13-23(31(19-24)54(48,49)50)20-52-37(45)53-26-17-15-25(16-18-26)41(46)47/h5-19,21-22,32-33H,20H2,1-4H3,(H,38,43)(H,39,42)(H,48,49,50)/t22-,32-/m0/s1.
What are the key properties of 5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid?
5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid has a molecular weight of 760.78 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid is sourced from PubChem (CID 155320317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).