(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid

C14H17NO5 — CID 101027810

IUPAC(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-9(2)8-11(12(16)17)15-14(19)20-13(18)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,15,19)(H,16,17)/t11-/m0/s1
InChIKeyPJNHXGFPAWYVCT-NSHDSACASA-N
MW279.29 g/mol
LogP2.05
Rot. Bonds5

About (2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid

(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid (PubChem CID 101027810) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
PubChem CID101027810
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-9(2)8-11(12(16)17)15-14(19)20-13(18)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,15,19)(H,16,17)/t11-/m0/s1
InChIKeyPJNHXGFPAWYVCT-NSHDSACASA-N
XLogP2.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate
CID 91283758
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
5-(benzoyloxycarbonylamino)hexanoic acid
CID 87308956
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
(2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid
CID 101146747
2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid
CID 22626961
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
benzenecarbonothioyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 141164573
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid (CID 101027810) is (2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid?
The InChIKey is PJNHXGFPAWYVCT-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(2)8-11(12(16)17)15-14(19)20-13(18)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,15,19)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid?
(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid has a molecular weight of 279.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 101027810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).