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

C18H28N4O4 — CID 3036472

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C18H28N4O4/c1-12(20)16(23)22-15(11-13-7-3-2-4-8-13)17(24)21-14(18(25)26)9-5-6-10-19/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t12-,14-,15-/m0/s1
InChIKeyWEZNQZHACPSMEF-QEJZJMRPSA-N
MW364.45 g/mol
LogP-0.24
Rot. Bonds11

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 3036472) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
PubChem CID3036472
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C18H28N4O4/c1-12(20)16(23)22-15(11-13-7-3-2-4-8-13)17(24)21-14(18(25)26)9-5-6-10-19/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t12-,14-,15-/m0/s1
InChIKeyWEZNQZHACPSMEF-QEJZJMRPSA-N
XLogP-0.24
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.24
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-phenylpropanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237211
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237967
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18238762
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18236778
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175965374
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18237971
N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride
CID 131865494
2-[[2-[[2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175340106
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18237093
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 19067714

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 3036472) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)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-phenylpropanoyl]amino]hexanoic acid?
The InChIKey is WEZNQZHACPSMEF-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-12(20)16(23)22-15(11-13-7-3-2-4-8-13)17(24)21-14(18(25)26)9-5-6-10-19/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t12-,14-,15-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 364.45 g/mol, XLogP of -0.24, 11 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-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 3036472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).