(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid

C14H27N3O4 — CID 54546738

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-5-6-7-10(14(20)21)17-12(18)9(4)16-13(19)11(15)8(2)3/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,11-/m0/s1
InChIKeyZHASJXPWKHRKMR-DCAQKATOSA-N
MW301.39 g/mol
LogP0.23
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 54546738) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
PubChem CID54546738
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-5-6-7-10(14(20)21)17-12(18)9(4)16-13(19)11(15)8(2)3/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,11-/m0/s1
InChIKeyZHASJXPWKHRKMR-DCAQKATOSA-N
XLogP0.23
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 145458818
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647599
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107825208
2-[(2-amino-3,3-dimethylbutanoyl)amino]hexanoic acid
CID 76894181
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 11247800
acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647598
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 70674527
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid (CID 54546738) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is ZHASJXPWKHRKMR-DCAQKATOSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-5-6-7-10(14(20)21)17-12(18)9(4)16-13(19)11(15)8(2)3/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 301.39 g/mol, XLogP of 0.23, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 54546738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).