(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid

C21H41NO3 — CID 54331833

IUPAC(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)(H,24,25)/t19-/m0/s1
InChIKeySYWJCUQBPFICDD-IBGZPJMESA-N
MW355.56 g/mol
LogP5.69
Rot. Bonds17

About (2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid

(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid (PubChem CID 54331833) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is (2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
PubChem CID54331833
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)(H,24,25)/t19-/m0/s1
InChIKeySYWJCUQBPFICDD-IBGZPJMESA-N
XLogP5.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.69
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)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2R)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid
CID 53318776
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
CID 10542049
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid (CID 54331833) is (2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid is CCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid?
The InChIKey is SYWJCUQBPFICDD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid?
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid has a molecular weight of 355.56 g/mol, XLogP of 5.69, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid is sourced from PubChem (CID 54331833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).