[(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid

C14H21N3O3 — CID 91260086

IUPAC[(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid
SMILESCc1ccccc1NC(=O)[C@H](CCCCN)NC(=O)O
InChIInChI=1S/C14H21N3O3/c1-10-6-2-3-7-11(10)16-13(18)12(17-14(19)20)8-4-5-9-15/h2-3,6-7,12,17H,4-5,8-9,15H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyKSMWYHPNOOXREG-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.70
Rot. Bonds7

About [(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid

[(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid (PubChem CID 91260086) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid
PubChem CID91260086
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid
SMILESCc1ccccc1NC(=O)[C@H](CCCCN)NC(=O)O
InChIInChI=1S/C14H21N3O3/c1-10-6-2-3-7-11(10)16-13(18)12(17-14(19)20)8-4-5-9-15/h2-3,6-7,12,17H,4-5,8-9,15H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyKSMWYHPNOOXREG-LBPRGKRZSA-N
XLogP1.70
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
5-amino-N-(2-fluoro-3-methylphenyl)-2-methylpentanamide
CID 114254673
(2S)-6-amino-2-[[3-(2,3-dimethylanilino)-3-oxopropanoyl]amino]hexanoic acid
CID 50977803
2-(3-aminopropylsulfonyl)-N-(2-methylphenyl)propanamide
CID 82180098
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide
CID 70557827
7-amino-N-(2-methylphenyl)heptanamide;hydrochloride
CID 119670447
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide
CID 91127715
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
[1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid
CID 91314159
(5-amino-1-phenylpentyl)carbamic acid
CID 121416369
(2S)-2-amino-N-(2-methylphenyl)-3-phenylpropanamide
CID 22691205
(2S)-2,6-diamino-N-(2-hydroxyphenyl)hexanamide
CID 172827982

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid (CID 91260086) is [(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid is Cc1ccccc1NC(=O)[C@H](CCCCN)NC(=O)O.
What is the InChIKey of [(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid?
The InChIKey is KSMWYHPNOOXREG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-6-2-3-7-11(10)16-13(18)12(17-14(19)20)8-4-5-9-15/h2-3,6-7,12,17H,4-5,8-9,15H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of [(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid?
[(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid has a molecular weight of 279.34 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 91260086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).