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

C14H17NO4 — CID 11311574

IUPAC(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
SMILESC=CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyMKXMRDWNZNDNDE-LBPRGKRZSA-N
MW263.29 g/mol
LogP2.33
Rot. Bonds7

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

(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid (PubChem CID 11311574) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
PubChem CID11311574
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
SMILESC=CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyMKXMRDWNZNDNDE-LBPRGKRZSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl 2-methylhex-5-enoate
CID 14713099
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid (CID 11311574) is (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid is C=CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid?
The InChIKey is MKXMRDWNZNDNDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2,(H,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid?
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.33, 7 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-enoic acid is sourced from PubChem (CID 11311574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).