(2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid

C14H19NO4 — CID 124518155

IUPAC(2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCOC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-9-19-14(18)11-7-5-4-6-8-11/h4-8,10,12,15H,3,9H2,1-2H3,(H,16,17)/t10-,12-/m0/s1
InChIKeyQCCMGOSOTICHPN-JQWIXIFHSA-N
MW265.31 g/mol
LogP1.89
Rot. Bonds7

About (2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid

(2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid (PubChem CID 124518155) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid
PubChem CID124518155
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCOC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-9-19-14(18)11-7-5-4-6-8-11/h4-8,10,12,15H,3,9H2,1-2H3,(H,16,17)/t10-,12-/m0/s1
InChIKeyQCCMGOSOTICHPN-JQWIXIFHSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
(3-fluoro-2-methylpentyl) benzoate
CID 90717890
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
ethyl benzoate;toluene
CID 23150750
(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid
CID 51412077
CID 158970570
CID 158970570
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
cyanomethyl 2-benzamido-3-methylpentanoate
CID 90672841
(2-ethyl-4-methylpentyl) benzoate
CID 70180902

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid (CID 124518155) is (2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NCOC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid?
The InChIKey is QCCMGOSOTICHPN-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-9-19-14(18)11-7-5-4-6-8-11/h4-8,10,12,15H,3,9H2,1-2H3,(H,16,17)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid?
(2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid is sourced from PubChem (CID 124518155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).