(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid

C12H24N2O3 — CID 107146017

IUPAC(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)NCC(C)CC)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-6-7-10(11(15)16)14-12(17)13-8-9(3)5-2/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyRCLOFUMIDNPCFA-AXDSSHIGSA-N
MW244.33 g/mol
LogP1.98
Rot. Bonds8

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

(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid (PubChem CID 107146017) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
PubChem CID107146017
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)NCC(C)CC)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-6-7-10(11(15)16)14-12(17)13-8-9(3)5-2/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyRCLOFUMIDNPCFA-AXDSSHIGSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2R)-2-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 107817439
2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 54954839
2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63957961
2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 16790600
(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 107145224
2-(2-ethylbutylcarbamoylamino)pentanoic acid
CID 82927206
4-methyl-2-(2-methylpentylcarbamoylamino)pentanoic acid
CID 55055578
(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid
CID 107146570
(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 107817476
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid (CID 107146017) is (2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid is CCCC[C@H](NC(=O)NCC(C)CC)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid?
The InChIKey is RCLOFUMIDNPCFA-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-6-7-10(11(15)16)14-12(17)13-8-9(3)5-2/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid?
(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 107146017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).