(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid

C14H19NO4 — CID 6993403

IUPAC(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyNMYWMOZOCYAHNC-LBPRGKRZSA-N
MW265.31 g/mol
LogP2.56
Rot. Bonds7

About (2S)-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 6993403) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID6993403
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyNMYWMOZOCYAHNC-LBPRGKRZSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 6993403) is (2S)-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)hexanoic acid is CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is NMYWMOZOCYAHNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 6993403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).