(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid

C21H41NO3 — CID 87871301

IUPAC(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C21H41NO3/c1-5-18(4)20(21(24)25)22-19(23)16-14-12-10-8-6-7-9-11-13-15-17(2)3/h17-18,20H,5-16H2,1-4H3,(H,22,23)(H,24,25)/t18?,20-/m0/s1
InChIKeyBYZCRDCTEYOXAW-IJHRGXPZSA-N
MW355.56 g/mol
LogP5.55
Rot. Bonds16

About (2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid

(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid (PubChem CID 87871301) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is (2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
PubChem CID87871301
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C21H41NO3/c1-5-18(4)20(21(24)25)22-19(23)16-14-12-10-8-6-7-9-11-13-15-17(2)3/h17-18,20H,5-16H2,1-4H3,(H,22,23)(H,24,25)/t18?,20-/m0/s1
InChIKeyBYZCRDCTEYOXAW-IJHRGXPZSA-N
XLogP5.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.55
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,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
CID 61174333
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
CID 43356416
(2S,3S)-2-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 119194062
16-methyl-N-[1-(16-methylheptadecanoylamino)propyl]heptadecanamide
CID 173047475
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid (CID 87871301) is (2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid is CCC(C)[C@H](NC(=O)CCCCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid?
The InChIKey is BYZCRDCTEYOXAW-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H41NO3/c1-5-18(4)20(21(24)25)22-19(23)16-14-12-10-8-6-7-9-11-13-15-17(2)3/h17-18,20H,5-16H2,1-4H3,(H,22,23)(H,24,25)/t18?,20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid?
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid has a molecular weight of 355.56 g/mol, XLogP of 5.55, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid is sourced from PubChem (CID 87871301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).