4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid

C33H34N4O9 — CID 90670491

IUPAC4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIInChI=1S/C33H34N4O9/c1-18(29(34)40)35-31(42)27(16-19-10-12-20(13-11-19)32(43)44)36-30(41)26(14-15-28(38)39)37-33(45)46-17-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-13,18,25-27H,14-17H2,1H3,(H2,34,40)(H,35,42)(H,36,41)(H,37,45)(H,38,39)(H,43,44)/t18-,26-,27-/m0/s1
InChIKeyAQUPYZBSLQGWHW-OALGXETFSA-N
MW630.65 g/mol
LogP2.17
Rot. Bonds14

About 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid

4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 90670491) has the molecular formula C33H34N4O9 and a molecular weight of 630.65 g/mol. Its IUPAC name is 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid
PubChem CID90670491
Molecular FormulaC33H34N4O9
Molecular Weight630.65 g/mol
Exact Mass630.23
IUPAC Name4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIInChI=1S/C33H34N4O9/c1-18(29(34)40)35-31(42)27(16-19-10-12-20(13-11-19)32(43)44)36-30(41)26(14-15-28(38)39)37-33(45)46-17-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-13,18,25-27H,14-17H2,1H3,(H2,34,40)(H,35,42)(H,36,41)(H,37,45)(H,38,39)(H,43,44)/t18-,26-,27-/m0/s1
InChIKeyAQUPYZBSLQGWHW-OALGXETFSA-N
XLogP2.17
TPSA214.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.65
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175785725
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 42624999
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11049741
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 163737843
9H-fluoren-9-ylmethyl N-[1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 102250425
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 175762700
(4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 11308906

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid (CID 90670491) is 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid is C[C@H](NC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.
What is the InChIKey of 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is AQUPYZBSLQGWHW-OALGXETFSA-N. The full InChI is InChI=1S/C33H34N4O9/c1-18(29(34)40)35-31(42)27(16-19-10-12-20(13-11-19)32(43)44)36-30(41)26(14-15-28(38)39)37-33(45)46-17-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-13,18,25-27H,14-17H2,1H3,(H2,34,40)(H,35,42)(H,36,41)(H,37,45)(H,38,39)(H,43,44)/t18-,26-,27-/m0/s1.
What are the key properties of 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid?
4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 630.65 g/mol, XLogP of 2.17, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 90670491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).