2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid

C28H29N3O6 — CID 13372169

IUPAC2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H29N3O6/c32-25(33)18-29-26(34)23(16-20-10-4-1-5-11-20)30-27(35)24(17-21-12-6-2-7-13-21)31-28(36)37-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,34)(H,30,35)(H,31,36)(H,32,33)/t23-,24-/m0/s1
InChIKeyZSOSVHOISBSKID-ZEQRLZLVSA-N
MW503.56 g/mol
LogP2.45
Rot. Bonds12

About 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 13372169) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid
PubChem CID13372169
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Name2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H29N3O6/c32-25(33)18-29-26(34)23(16-20-10-4-1-5-11-20)30-27(35)24(17-21-12-6-2-7-13-21)31-28(36)37-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,34)(H,30,35)(H,31,36)(H,32,33)/t23-,24-/m0/s1
InChIKeyZSOSVHOISBSKID-ZEQRLZLVSA-N
XLogP2.45
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid with MolForge

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Related Compounds

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Carbobenzoxy-phenylalanyl(p)-leucyl-alanine
CID 5492587
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A 74704
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CID 444425

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid (CID 13372169) is 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid?
The InChIKey is ZSOSVHOISBSKID-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H29N3O6/c32-25(33)18-29-26(34)23(16-20-10-4-1-5-11-20)30-27(35)24(17-21-12-6-2-7-13-21)31-28(36)37-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,34)(H,30,35)(H,31,36)(H,32,33)/t23-,24-/m0/s1.
What are the key properties of 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 503.56 g/mol, XLogP of 2.45, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 13372169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).