(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid

C28H31N3O4 — CID 174508075

IUPAC(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid
SMILESCCCNc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C28H31N3O4/c1-2-17-29-23-15-13-21(14-16-23)19-25(28(34)35)31-27(33)24(18-20-9-5-3-6-10-20)30-26(32)22-11-7-4-8-12-22/h3-16,24-25,29H,2,17-19H2,1H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyHARCWPPENOQBDG-DQEYMECFSA-N
MW473.57 g/mol
LogP3.66
Rot. Bonds12

About (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid

(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid (PubChem CID 174508075) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid
PubChem CID174508075
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid
SMILESCCCNc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C28H31N3O4/c1-2-17-29-23-15-13-21(14-16-23)19-25(28(34)35)31-27(33)24(18-20-9-5-3-6-10-20)30-26(32)22-11-7-4-8-12-22/h3-16,24-25,29H,2,17-19H2,1H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyHARCWPPENOQBDG-DQEYMECFSA-N
XLogP3.66
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-(propylamino)benzoyl]amino]propanoyl]amino]propanoic acid
CID 174522397
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 177498272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid (CID 174508075) is (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid is CCCNc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid?
The InChIKey is HARCWPPENOQBDG-DQEYMECFSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-2-17-29-23-15-13-21(14-16-23)19-25(28(34)35)31-27(33)24(18-20-9-5-3-6-10-20)30-26(32)22-11-7-4-8-12-22/h3-16,24-25,29H,2,17-19H2,1H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid?
(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 3.66, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid is sourced from PubChem (CID 174508075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).