(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid

C19H38N2O3 — CID 91122441

IUPAC(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid
SMILESCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-17(22)21-18(16(2)3)19(23)24/h16,18,20H,4-15H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyXPURLNVZAARJHB-SFHVURJKSA-N
MW342.52 g/mol
LogP3.72
Rot. Bonds16

About (2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid (PubChem CID 91122441) has the molecular formula C19H38N2O3 and a molecular weight of 342.52 g/mol. Its IUPAC name is (2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid
PubChem CID91122441
Molecular FormulaC19H38N2O3
Molecular Weight342.52 g/mol
Exact Mass342.29
IUPAC Name(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid
SMILESCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-17(22)21-18(16(2)3)19(23)24/h16,18,20H,4-15H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyXPURLNVZAARJHB-SFHVURJKSA-N
XLogP3.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
N-butan-2-yl-2-(octylamino)acetamide
CID 78914360
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79279619
(2R)-3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79278244
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
CID 171117103
4-(hexylamino)-2-methyl-3-oxobutanoic acid
CID 141363950
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
2-(2-decyldodecanoylamino)-3-methylbutanoic acid
CID 175571360
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
CID 89211028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid (CID 91122441) is (2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid is CCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is XPURLNVZAARJHB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-17(22)21-18(16(2)3)19(23)24/h16,18,20H,4-15H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 342.52 g/mol, XLogP of 3.72, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 91122441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).