methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate

C14H21N3O3 — CID 103831481

IUPACmethyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate
SMILESCCCC[C@H](N)C(=O)Nc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C14H21N3O3/c1-3-4-5-12(15)13(18)16-10-6-8-11(9-7-10)17-14(19)20-2/h6-9,12H,3-5,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyVDXQKPZCKJFWLL-LBPRGKRZSA-N
MW279.34 g/mol
LogP2.32
Rot. Bonds6

About methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate

methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate (PubChem CID 103831481) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate
PubChem CID103831481
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate
SMILESCCCC[C@H](N)C(=O)Nc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C14H21N3O3/c1-3-4-5-12(15)13(18)16-10-6-8-11(9-7-10)17-14(19)20-2/h6-9,12H,3-5,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyVDXQKPZCKJFWLL-LBPRGKRZSA-N
XLogP2.32
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[4-[(2-amino-5-methoxypentanoyl)amino]phenyl]carbamate
CID 81071019
2-amino-N-(4-bromophenyl)hexanamide
CID 60852203
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
2-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 115443247
(2S)-2-amino-N-[4-(2,2,2-trifluoroethoxy)phenyl]hexanamide
CID 103831151
3-[4-(2-aminohexanoylamino)phenyl]butanoic acid
CID 104503078
(2S)-2-amino-N-(3,4-diethoxyphenyl)hexanamide
CID 103830950
(2S)-2-amino-N-[4-(dimethylsulfamoyl)phenyl]hexanamide
CID 107143973
2-amino-N-(4-butylphenyl)pentanamide
CID 43650280
(2R)-N-(4-acetamidophenyl)-2-aminopentanamide
CID 113263757
2-amino-5-methoxy-N-[4-(propanoylamino)phenyl]pentanamide
CID 81086454
(2S)-2-amino-N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]hexanamide
CID 107144336

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate (CID 103831481) is methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate is CCCC[C@H](N)C(=O)Nc1ccc(NC(=O)OC)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate?
The InChIKey is VDXQKPZCKJFWLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-4-5-12(15)13(18)16-10-6-8-11(9-7-10)17-14(19)20-2/h6-9,12H,3-5,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate?
methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 103831481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).