(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid

C13H26N2O3 — CID 61198161

IUPAC(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
SMILESCCCCCN(C)C(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C13H26N2O3/c1-5-7-8-9-15(4)13(18)14-11(12(16)17)10(3)6-2/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyNYFCZMCRQGIIBY-DTIOYNMSSA-N
MW258.36 g/mol
LogP2.32
Rot. Bonds8

About (2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid

(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid (PubChem CID 61198161) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
PubChem CID61198161
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
SMILESCCCCCN(C)C(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C13H26N2O3/c1-5-7-8-9-15(4)13(18)14-11(12(16)17)10(3)6-2/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyNYFCZMCRQGIIBY-DTIOYNMSSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
CID 61185893
(2S,3S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 55001754
(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
CID 79864611
(2S)-3-methyl-2-[[methyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 61199113
(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 61203270
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid
CID 82042397
(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid
CID 102995394
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid (CID 61198161) is (2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid is CCCCCN(C)C(=O)N[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid?
The InChIKey is NYFCZMCRQGIIBY-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-7-8-9-15(4)13(18)14-11(12(16)17)10(3)6-2/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid?
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 61198161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).