3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid

C15H20N2O5 — CID 67746832

IUPAC3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid
SMILESCC(NC(=O)[C@@H](N)CC(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O5/c1-9(17-14(20)12(16)8-13(18)19)11(15(21)22)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t9?,11?,12-/m0/s1
InChIKeyFKKMJHSLQRMROG-NHNAUAITSA-N
MW308.33 g/mol
LogP0.24
Rot. Bonds8

About 3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid

3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid (PubChem CID 67746832) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid
PubChem CID67746832
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid
SMILESCC(NC(=O)[C@@H](N)CC(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O5/c1-9(17-14(20)12(16)8-13(18)19)11(15(21)22)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t9?,11?,12-/m0/s1
InChIKeyFKKMJHSLQRMROG-NHNAUAITSA-N
XLogP0.24
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 54308046
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
(3R)-3-amino-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18341314
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
CID 88626910
CID 88626910
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254299
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid (CID 67746832) is 3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid is CC(NC(=O)[C@@H](N)CC(=O)O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid?
The InChIKey is FKKMJHSLQRMROG-NHNAUAITSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(17-14(20)12(16)8-13(18)19)11(15(21)22)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t9?,11?,12-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid?
3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid has a molecular weight of 308.33 g/mol, XLogP of 0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid is sourced from PubChem (CID 67746832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).