(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid

C29H57N3O4 — CID 175737200

IUPAC(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIInChI=1S/C29H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(33)32-27(24(2)3)28(34)31-25(29(35)36)21-19-20-23-30/h24-25,27H,4-23,30H2,1-3H3,(H,31,34)(H,32,33)(H,35,36)/t25-,27-/m0/s1
InChIKeyINNSMECNRHAXHN-BDYUSTAISA-N
MW511.79 g/mol
LogP6.09
Rot. Bonds25

About (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid (PubChem CID 175737200) has the molecular formula C29H57N3O4 and a molecular weight of 511.79 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid
PubChem CID175737200
Molecular FormulaC29H57N3O4
Molecular Weight511.79 g/mol
Exact Mass511.43
IUPAC Name(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIInChI=1S/C29H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(33)32-27(24(2)3)28(34)31-25(29(35)36)21-19-20-23-30/h24-25,27H,4-23,30H2,1-3H3,(H,31,34)(H,32,33)(H,35,36)/t25-,27-/m0/s1
InChIKeyINNSMECNRHAXHN-BDYUSTAISA-N
XLogP6.09
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931310
(2R)-2-[[(2R)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931309
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid (CID 175737200) is (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid?
The InChIKey is INNSMECNRHAXHN-BDYUSTAISA-N. The full InChI is InChI=1S/C29H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(33)32-27(24(2)3)28(34)31-25(29(35)36)21-19-20-23-30/h24-25,27H,4-23,30H2,1-3H3,(H,31,34)(H,32,33)(H,35,36)/t25-,27-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid has a molecular weight of 511.79 g/mol, XLogP of 6.09, 25 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid is sourced from PubChem (CID 175737200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).