(3S)-3-(carbamoylamino)-5-methylhexanoic acid

C8H16N2O3 — CID 135070785

IUPAC(3S)-3-(carbamoylamino)-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(N)=O
InChIInChI=1S/C8H16N2O3/c1-5(2)3-6(4-7(11)12)10-8(9)13/h5-6H,3-4H2,1-2H3,(H,11,12)(H3,9,10,13)/t6-/m0/s1
InChIKeyYXGUVDIDABOCKS-LURJTMIESA-N
MW188.23 g/mol
LogP0.54
Rot. Bonds5

About (3S)-3-(carbamoylamino)-5-methylhexanoic acid

(3S)-3-(carbamoylamino)-5-methylhexanoic acid (PubChem CID 135070785) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-5-methylhexanoic acid
PubChem CID135070785
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name(3S)-3-(carbamoylamino)-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(N)=O
InChIInChI=1S/C8H16N2O3/c1-5(2)3-6(4-7(11)12)10-8(9)13/h5-6H,3-4H2,1-2H3,(H,11,12)(H3,9,10,13)/t6-/m0/s1
InChIKeyYXGUVDIDABOCKS-LURJTMIESA-N
XLogP0.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[(2S)-3-amino-2-methylpropanoyl]amino]-5-methylhexanoic acid
CID 23630523
(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid
CID 23630821
(3S)-3-{[(tert-butoxy)carbonyl]amino}-5-methylhexanoic acid
CID 2761526
3-Acetamido-5,5-dimethylhexanoic acid
CID 10442807
(3S)-5-methyl-3-(methylamino)hexanoicacidhydrochloride
CID 167731681
(3R)-5-methyl-3-(methylamino)hexanoic acid hydrochloride
CID 167736504
(3R)-3-(methoxycarbonylamino)-5-methylhexanoic acid
CID 101514410
3-((Aminocarbonyl)amino)nonanoic acid
CID 129879170
(3R)-3-(carbamoylamino)-4-methylpentanoic acid
CID 135070529
3-(3,3,3-Trifluoropropylcarbamoylamino)hexanoic acid
CID 81978612
3-(2,2-Difluoroethylcarbamoylamino)hexanoic acid
CID 81979818
3-(4,4,4-Trifluorobutylcarbamoylamino)hexanoic acid
CID 81979897

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-5-methylhexanoic acid?
The IUPAC name of (3S)-3-(carbamoylamino)-5-methylhexanoic acid (CID 135070785) is (3S)-3-(carbamoylamino)-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-(carbamoylamino)-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-(carbamoylamino)-5-methylhexanoic acid is CC(C)C[C@@H](CC(=O)O)NC(N)=O.
What is the InChIKey of (3S)-3-(carbamoylamino)-5-methylhexanoic acid?
The InChIKey is YXGUVDIDABOCKS-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2O3/c1-5(2)3-6(4-7(11)12)10-8(9)13/h5-6H,3-4H2,1-2H3,(H,11,12)(H3,9,10,13)/t6-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-5-methylhexanoic acid?
(3S)-3-(carbamoylamino)-5-methylhexanoic acid has a molecular weight of 188.23 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-5-methylhexanoic acid is sourced from PubChem (CID 135070785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).