(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C15H30N4O5 — CID 145458986

IUPAC(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C15H30N4O5/c1-8(2)11(17)14(22)18-10(6-4-5-7-16)13(21)19-12(9(3)20)15(23)24/h8-12,20H,4-7,16-17H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t9-,10+,11+,12+/m1/s1
InChIKeyXPKCFQZDQGVJCX-RHYQMDGZSA-N
MW346.43 g/mol
LogP-1.47
Rot. Bonds11

About (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 145458986) has the molecular formula C15H30N4O5 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
PubChem CID145458986
Molecular FormulaC15H30N4O5
Molecular Weight346.43 g/mol
Exact Mass346.22
IUPAC Name(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C15H30N4O5/c1-8(2)11(17)14(22)18-10(6-4-5-7-16)13(21)19-12(9(3)20)15(23)24/h8-12,20H,4-7,16-17H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t9-,10+,11+,12+/m1/s1
InChIKeyXPKCFQZDQGVJCX-RHYQMDGZSA-N
XLogP-1.47
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 5-1.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 145458981
(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 16739540
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 145456473
2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18236958
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18239168
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18259110
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18491271
4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 18749608
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18744933
6-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18232579
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18302558
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237156

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 145458986) is (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is XPKCFQZDQGVJCX-RHYQMDGZSA-N. The full InChI is InChI=1S/C15H30N4O5/c1-8(2)11(17)14(22)18-10(6-4-5-7-16)13(21)19-12(9(3)20)15(23)24/h8-12,20H,4-7,16-17H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t9-,10+,11+,12+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 346.43 g/mol, XLogP of -1.47, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145458986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).