(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid

C14H19ClN2O4 — CID 18595286

IUPAC(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-12(13(18)19)7-3-4-8-16/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyUNSIKTRMIDZMHH-LBPRGKRZSA-N
MW314.77 g/mol
LogP2.15
Rot. Bonds8

About (2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid

(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid (PubChem CID 18595286) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
PubChem CID18595286
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-12(13(18)19)7-3-4-8-16/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyUNSIKTRMIDZMHH-LBPRGKRZSA-N
XLogP2.15
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid (CID 18595286) is (2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid is NCCCC[C@H](NC(=O)OCc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?
The InChIKey is UNSIKTRMIDZMHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-12(13(18)19)7-3-4-8-16/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?
(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 18595286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).