(2S)-2-(butylcarbamoylamino)hexanoic acid

C11H22N2O3 — CID 107144861

IUPAC(2S)-2-(butylcarbamoylamino)hexanoic acid
SMILESCCCCNC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-3-5-7-9(10(14)15)13-11(16)12-8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyJMIPCTIAEPQHTH-VIFPVBQESA-N
MW230.31 g/mol
LogP1.73
Rot. Bonds8

About (2S)-2-(butylcarbamoylamino)hexanoic acid

(2S)-2-(butylcarbamoylamino)hexanoic acid (PubChem CID 107144861) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-2-(butylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(butylcarbamoylamino)hexanoic acid
PubChem CID107144861
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2S)-2-(butylcarbamoylamino)hexanoic acid
SMILESCCCCNC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-3-5-7-9(10(14)15)13-11(16)12-8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyJMIPCTIAEPQHTH-VIFPVBQESA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(butylcarbamoylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123
5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid
CID 61404756
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid
CID 107146570
2-[2-(methanesulfonamido)ethylcarbamoylamino]hexanoic acid
CID 61200748
(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid
CID 107146051
(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 107145224
2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
CID 113363340
(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
CID 107146017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(butylcarbamoylamino)hexanoic acid (CID 107144861) is (2S)-2-(butylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(butylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(butylcarbamoylamino)hexanoic acid is CCCCNC(=O)N[C@@H](CCCC)C(=O)O.
What is the InChIKey of (2S)-2-(butylcarbamoylamino)hexanoic acid?
The InChIKey is JMIPCTIAEPQHTH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O3/c1-3-5-7-9(10(14)15)13-11(16)12-8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(butylcarbamoylamino)hexanoic acid?
(2S)-2-(butylcarbamoylamino)hexanoic acid has a molecular weight of 230.31 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 107144861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).