2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid

C28H29N3O6 — CID 170422531

IUPAC2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid
SMILESCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(N)=O
InChIInChI=1S/C28H29N3O6/c1-18(32)30-25(16-19-7-11-22(12-8-19)21-5-3-2-4-6-21)28(36)31-24(27(29)35)15-20-9-13-23(14-10-20)37-17-26(33)34/h2-14,24-25H,15-17H2,1H3,(H2,29,35)(H,30,32)(H,31,36)(H,33,34)/t24-,25-/m0/s1
InChIKeyPFNOINWIZHGCSM-DQEYMECFSA-N
MW503.56 g/mol
LogP2.08
Rot. Bonds12

About 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid

2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid (PubChem CID 170422531) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid
PubChem CID170422531
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Name2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid
SMILESCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(N)=O
InChIInChI=1S/C28H29N3O6/c1-18(32)30-25(16-19-7-11-22(12-8-19)21-5-3-2-4-6-21)28(36)31-24(27(29)35)15-20-9-13-23(14-10-20)37-17-26(33)34/h2-14,24-25H,15-17H2,1H3,(H2,29,35)(H,30,32)(H,31,36)(H,33,34)/t24-,25-/m0/s1
InChIKeyPFNOINWIZHGCSM-DQEYMECFSA-N
XLogP2.08
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid with MolForge

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Related Compounds

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CID 446400
PD-173212
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid (CID 170422531) is 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid is CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(N)=O.
What is the InChIKey of 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid?
The InChIKey is PFNOINWIZHGCSM-DQEYMECFSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-18(32)30-25(16-19-7-11-22(12-8-19)21-5-3-2-4-6-21)28(36)31-24(27(29)35)15-20-9-13-23(14-10-20)37-17-26(33)34/h2-14,24-25H,15-17H2,1H3,(H2,29,35)(H,30,32)(H,31,36)(H,33,34)/t24-,25-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid?
2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid has a molecular weight of 503.56 g/mol, XLogP of 2.08, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid is sourced from PubChem (CID 170422531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).