(2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid

C21H24N2O4 — CID 100650906

IUPAC(2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O4/c1-2-9-17(21(26)27)22-19(24)14-18(15-10-5-3-6-11-15)23-20(25)16-12-7-4-8-13-16/h3-8,10-13,17-18H,2,9,14H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m1/s1
InChIKeyIJWNUFTYMLJFEL-MSOLQXFVSA-N
MW368.43 g/mol
LogP2.92
Rot. Bonds9

About (2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid

(2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 100650906) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid
PubChem CID100650906
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O4/c1-2-9-17(21(26)27)22-19(24)14-18(15-10-5-3-6-11-15)23-20(25)16-12-7-4-8-13-16/h3-8,10-13,17-18H,2,9,14H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m1/s1
InChIKeyIJWNUFTYMLJFEL-MSOLQXFVSA-N
XLogP2.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119188451
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
N-[(1R)-3-[[(2R)-butan-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 29195709
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869978
N-[(1R)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9224578
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-benzamido-3-phenylpropanoic acid
CID 2834576
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166239591
ethyl (2R)-2-[(2R)-2-benzamido-2-phenylethyl]pentanoate
CID 102462810
2-[(3-benzamido-3-phenylpropanoyl)amino]-2-cyclopropylacetic acid
CID 119213741

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid (CID 100650906) is (2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid is CCC[C@@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid?
The InChIKey is IJWNUFTYMLJFEL-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-9-17(21(26)27)22-19(24)14-18(15-10-5-3-6-11-15)23-20(25)16-12-7-4-8-13-16/h3-8,10-13,17-18H,2,9,14H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m1/s1.
What are the key properties of (2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid?
(2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 100650906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).