(2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid

C15H20N2O5 — CID 153078663

IUPAC(2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NOC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H20N2O5/c1-9(2)12(13(18)16-10(3)14(19)20)17-22-15(21)11-7-5-4-6-8-11/h4-10,12,17H,1-3H3,(H,16,18)(H,19,20)/t10-,12-/m0/s1
InChIKeyVMVFVBRDYJZHBZ-JQWIXIFHSA-N
MW308.33 g/mol
LogP0.96
Rot. Bonds7

About (2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid (PubChem CID 153078663) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid
PubChem CID153078663
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NOC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H20N2O5/c1-9(2)12(13(18)16-10(3)14(19)20)17-22-15(21)11-7-5-4-6-8-11/h4-10,12,17H,1-3H3,(H,16,18)(H,19,20)/t10-,12-/m0/s1
InChIKeyVMVFVBRDYJZHBZ-JQWIXIFHSA-N
XLogP0.96
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid
CID 119942798
2-[(3-methyl-2-phenoxybutanoyl)amino]propanoic acid
CID 82042687
2-[[2,2-bis(benzoylsulfanyl)acetyl]amino]propanoic acid
CID 13322357
(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90419450
2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 78986376
(2R)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoic acid
CID 14503812
2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 87405364
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 147395256
N-[1-(1-hydroxypentan-3-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 109479000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid (CID 153078663) is (2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@H](NOC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is VMVFVBRDYJZHBZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(2)12(13(18)16-10(3)14(19)20)17-22-15(21)11-7-5-4-6-8-11/h4-10,12,17H,1-3H3,(H,16,18)(H,19,20)/t10-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 308.33 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 153078663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).