4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid

C32H36N4O6 — CID 59365010

IUPAC4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid
SMILESCC(C)C(NC(=O)[C@H](C)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H36N4O6/c1-19(2)28(30(38)35-22-14-12-21(13-15-22)31(39)40)36-29(37)20(3)33-16-17-34-32(41)42-18-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,19-20,27-28,33H,16-18H2,1-3H3,(H,34,41)(H,35,38)(H,36,37)(H,39,40)/t20-,28?/m0/s1
InChIKeyZUEMJNOSBJSMMF-CQHAJPFMSA-N
MW572.66 g/mol
LogP3.98
Rot. Bonds12

About 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid

4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid (PubChem CID 59365010) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid
PubChem CID59365010
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid
SMILESCC(C)C(NC(=O)[C@H](C)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H36N4O6/c1-19(2)28(30(38)35-22-14-12-21(13-15-22)31(39)40)36-29(37)20(3)33-16-17-34-32(41)42-18-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,19-20,27-28,33H,16-18H2,1-3H3,(H,34,41)(H,35,38)(H,36,37)(H,39,40)/t20-,28?/m0/s1
InChIKeyZUEMJNOSBJSMMF-CQHAJPFMSA-N
XLogP3.98
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate
CID 59365052
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
prop-2-enyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 155783827
2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122403258
9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 90247031

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid (CID 59365010) is 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid is CC(C)C(NC(=O)[C@H](C)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid?
The InChIKey is ZUEMJNOSBJSMMF-CQHAJPFMSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-19(2)28(30(38)35-22-14-12-21(13-15-22)31(39)40)36-29(37)20(3)33-16-17-34-32(41)42-18-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,19-20,27-28,33H,16-18H2,1-3H3,(H,34,41)(H,35,38)(H,36,37)(H,39,40)/t20-,28?/m0/s1.
What are the key properties of 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid?
4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid has a molecular weight of 572.66 g/mol, XLogP of 3.98, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 59365010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).