(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

C30H35N5O9 — CID 175834844

IUPAC(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C30H35N5O9/c1-17(33-30(43)44-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22)27(39)32-13-25(37)31-14-26(38)35-12-6-11-24(35)28(40)34-23(15-36)29(41)42/h2-5,7-10,17,22-24,36H,6,11-16H2,1H3,(H,31,37)(H,32,39)(H,33,43)(H,34,40)(H,41,42)/t17-,23-,24-/m0/s1
InChIKeyAZRWDKABPPMIIG-DPSWKAHMSA-N
MW609.64 g/mol
LogP-0.30
Rot. Bonds12

About (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 175834844) has the molecular formula C30H35N5O9 and a molecular weight of 609.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID175834844
Molecular FormulaC30H35N5O9
Molecular Weight609.64 g/mol
Exact Mass609.24
IUPAC Name(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C30H35N5O9/c1-17(33-30(43)44-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22)27(39)32-13-25(37)31-14-26(38)35-12-6-11-24(35)28(40)34-23(15-36)29(41)42/h2-5,7-10,17,22-24,36H,6,11-16H2,1H3,(H,31,37)(H,32,39)(H,33,43)(H,34,40)(H,41,42)/t17-,23-,24-/m0/s1
InChIKeyAZRWDKABPPMIIG-DPSWKAHMSA-N
XLogP-0.30
TPSA203.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 5-0.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 87827053
(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175704313
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175871850
2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 46909056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 175834844) is (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is AZRWDKABPPMIIG-DPSWKAHMSA-N. The full InChI is InChI=1S/C30H35N5O9/c1-17(33-30(43)44-16-22-20-9-4-2-7-18(20)19-8-3-5-10-21(19)22)27(39)32-13-25(37)31-14-26(38)35-12-6-11-24(35)28(40)34-23(15-36)29(41)42/h2-5,7-10,17,22-24,36H,6,11-16H2,1H3,(H,31,37)(H,32,39)(H,33,43)(H,34,40)(H,41,42)/t17-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 609.64 g/mol, XLogP of -0.30, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175834844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).