(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C14H28N4O4 — CID 122211018

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C14H28N4O4/c1-8(2)11(18-12(19)9(3)16)13(20)17-10(14(21)22)6-4-5-7-15/h8-11H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1
InChIKeyXCIGOVDXZULBBV-DCAQKATOSA-N
MW316.40 g/mol
LogP-0.83
Rot. Bonds10

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 122211018) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
PubChem CID122211018
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C14H28N4O4/c1-8(2)11(18-12(19)9(3)16)13(20)17-10(14(21)22)6-4-5-7-15/h8-11H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1
InChIKeyXCIGOVDXZULBBV-DCAQKATOSA-N
XLogP-0.83
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18239260
6-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18232579
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237330
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18240354
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 11950296
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 145453607
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18239168
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18240115
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18239240
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18238768
6-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]hexanoic acid
CID 18232813

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 122211018) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The InChIKey is XCIGOVDXZULBBV-DCAQKATOSA-N. The full InChI is InChI=1S/C14H28N4O4/c1-8(2)11(18-12(19)9(3)16)13(20)17-10(14(21)22)6-4-5-7-15/h8-11H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 316.40 g/mol, XLogP of -0.83, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 122211018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).