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

C15H30N4O4 — CID 145453607

IUPAC(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C15H30N4O4/c1-4-9(2)12(19-13(20)10(3)17)14(21)18-11(15(22)23)7-5-6-8-16/h9-12H,4-8,16-17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t9-,10-,11-,12-/m0/s1
InChIKeyRZZMZYZXNJRPOJ-BJDJZHNGSA-N
MW330.43 g/mol
LogP-0.44
Rot. Bonds11

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

(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 145453607) has the molecular formula C15H30N4O4 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
PubChem CID145453607
Molecular FormulaC15H30N4O4
Molecular Weight330.43 g/mol
Exact Mass330.23
IUPAC Name(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C15H30N4O4/c1-4-9(2)12(19-13(20)10(3)17)14(21)18-11(15(22)23)7-5-6-8-16/h9-12H,4-8,16-17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t9-,10-,11-,12-/m0/s1
InChIKeyRZZMZYZXNJRPOJ-BJDJZHNGSA-N
XLogP-0.44
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 5-0.44
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,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18237125
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18236265
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18237124
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18237120
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18236375
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 122211018
6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18222143
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 78063003
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18239260
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18501993
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18237247

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 145453607) is (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CC[C@H](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,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?
The InChIKey is RZZMZYZXNJRPOJ-BJDJZHNGSA-N. The full InChI is InChI=1S/C15H30N4O4/c1-4-9(2)12(19-13(20)10(3)17)14(21)18-11(15(22)23)7-5-6-8-16/h9-12H,4-8,16-17H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 330.43 g/mol, XLogP of -0.44, 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,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 145453607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).