(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid

C20H23N3O4 — CID 67911828

IUPAC(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H23N3O4/c21-17(15(20(26)27)11-13-7-3-1-4-8-13)19(25)23-16(18(22)24)12-14-9-5-2-6-10-14/h1-10,15-17H,11-12,21H2,(H2,22,24)(H,23,25)(H,26,27)/t15?,16-,17-/m0/s1
InChIKeySBFIVPVFLCTRHF-BSOSBYQFSA-N
MW369.42 g/mol
LogP0.47
Rot. Bonds9

About (3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid (PubChem CID 67911828) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid
PubChem CID67911828
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H23N3O4/c21-17(15(20(26)27)11-13-7-3-1-4-8-13)19(25)23-16(18(22)24)12-14-9-5-2-6-10-14/h1-10,15-17H,11-12,21H2,(H2,22,24)(H,23,25)(H,26,27)/t15?,16-,17-/m0/s1
InChIKeySBFIVPVFLCTRHF-BSOSBYQFSA-N
XLogP0.47
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 4599499
(2S,3S)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide;hydrochloride
CID 118816009
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
(3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid
CID 67684665
2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid
CID 150044333
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide
CID 11739138
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid (CID 67911828) is (3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid?
The InChIKey is SBFIVPVFLCTRHF-BSOSBYQFSA-N. The full InChI is InChI=1S/C20H23N3O4/c21-17(15(20(26)27)11-13-7-3-1-4-8-13)19(25)23-16(18(22)24)12-14-9-5-2-6-10-14/h1-10,15-17H,11-12,21H2,(H2,22,24)(H,23,25)(H,26,27)/t15?,16-,17-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid has a molecular weight of 369.42 g/mol, XLogP of 0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 67911828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).