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

C14H19ClN2O4 — CID 2729003

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

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

(2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid (PubChem CID 2729003) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
PubChem CID2729003
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name(2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyYCQVFPIEKSYHFI-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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Related Compounds

6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
epsilon-(Benzyloxycarbonyl)-L-lysine
CID 1715626
2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid
CID 246673
N-[(Phenylmethoxy)carbonyl]-L-isoleucine
CID 2724772
N-alpha-Benzyloxycarbonyl-L-lysine
CID 75172
Boc-Lys(Z)-OH
CID 2724765
3-[(S)-2-(2-Chloro-benzyloxycarbonylamino)-3-methyl-butyrylamino]-5-fluoro-4-oxo-pentanoic acid
CID 9866634
alpha-N-Carbobenzyloxy-epsilon-N-acryloyl-L-lysine
CID 71457507
Alanine, 3-(p-chlorophenyl)-N-((phenylmethoxy)carbonyl)-, monosodium salt, DL-
CID 23706602
N-benzyloxycarbonyl-L-isoleucine
CID 102945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid (CID 2729003) is (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid is N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?
The InChIKey is YCQVFPIEKSYHFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/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)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?
(2S)-2-amino-6-[(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)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 2729003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).