(3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C16H22N4O5 — CID 70354836

IUPAC(3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N(N)C(=O)c1ccccc1
InChIInChI=1S/C16H22N4O5/c1-9(2)13(19-14(23)11(17)8-12(21)22)16(25)20(18)15(24)10-6-4-3-5-7-10/h3-7,9,11,13H,8,17-18H2,1-2H3,(H,19,23)(H,21,22)/t11-,13-/m0/s1
InChIKeyBSHMWMIVGIVRPW-AAEUAGOBSA-N
MW350.38 g/mol
LogP-0.53
Rot. Bonds7

About (3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 70354836) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID70354836
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N(N)C(=O)c1ccccc1
InChIInChI=1S/C16H22N4O5/c1-9(2)13(19-14(23)11(17)8-12(21)22)16(25)20(18)15(24)10-6-4-3-5-7-10/h3-7,9,11,13H,8,17-18H2,1-2H3,(H,19,23)(H,21,22)/t11-,13-/m0/s1
InChIKeyBSHMWMIVGIVRPW-AAEUAGOBSA-N
XLogP-0.53
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70354306
3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid
CID 64896854
(3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 54213385
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254364
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]benzohydrazide
CID 138058901
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59601455
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
3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid
CID 67746832
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18223134
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18248892
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18254085

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 70354836) is (3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N(N)C(=O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is BSHMWMIVGIVRPW-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-9(2)13(19-14(23)11(17)8-12(21)22)16(25)20(18)15(24)10-6-4-3-5-7-10/h3-7,9,11,13H,8,17-18H2,1-2H3,(H,19,23)(H,21,22)/t11-,13-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 350.38 g/mol, XLogP of -0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70354836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).