(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid

C14H15NO4 — CID 66519993

IUPAC(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
SMILESC#CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H15NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h1,4-8,12H,3,9-10H2,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyQWPVNBACLFLOJI-LBPRGKRZSA-N
MW261.28 g/mol
LogP1.78
Rot. Bonds6

About (2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid

(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid (PubChem CID 66519993) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
PubChem CID66519993
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
SMILESC#CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H15NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h1,4-8,12H,3,9-10H2,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyQWPVNBACLFLOJI-LBPRGKRZSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid (CID 66519993) is (2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid is C#CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid?
The InChIKey is QWPVNBACLFLOJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h1,4-8,12H,3,9-10H2,(H,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid?
(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid is sourced from PubChem (CID 66519993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).