(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

C14H19NO4 — CID 2724772

IUPAC(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t10-,12-/m0/s1
InChIKeyJSHXJPFZKBRLFU-JQWIXIFHSA-N
MW265.31 g/mol
LogP2.41
Rot. Bonds6

About (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 2724772) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID2724772
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t10-,12-/m0/s1
InChIKeyJSHXJPFZKBRLFU-JQWIXIFHSA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 2724772) is (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is JSHXJPFZKBRLFU-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 2724772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).