(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid

C27H53NO3 — CID 171116876

IUPAC(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C27H53NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(29)28-26(27(30)31)24(3)5-2/h24,26H,4-23H2,1-3H3,(H,28,29)(H,30,31)/t24-,26-/m0/s1
InChIKeyTWYPLYRIDUKNCS-AHWVRZQESA-N
MW439.73 g/mol
LogP8.03
Rot. Bonds23

About (2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid

(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid (PubChem CID 171116876) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is (2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
PubChem CID171116876
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC Name(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C27H53NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(29)28-26(27(30)31)24(3)5-2/h24,26H,4-23H2,1-3H3,(H,28,29)(H,30,31)/t24-,26-/m0/s1
InChIKeyTWYPLYRIDUKNCS-AHWVRZQESA-N
XLogP8.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 58.03
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
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266
3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 156963047
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid (CID 171116876) is (2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid is CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid?
The InChIKey is TWYPLYRIDUKNCS-AHWVRZQESA-N. The full InChI is InChI=1S/C27H53NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(29)28-26(27(30)31)24(3)5-2/h24,26H,4-23H2,1-3H3,(H,28,29)(H,30,31)/t24-,26-/m0/s1.
What are the key properties of (2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid has a molecular weight of 439.73 g/mol, XLogP of 8.03, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 171116876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).