(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

C13H24N4O5 — CID 145453524

IUPAC(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C13H24N4O5/c1-4-6(2)10(13(21)22)17-12(20)8(5-9(15)18)16-11(19)7(3)14/h6-8,10H,4-5,14H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t6-,7-,8-,10-/m0/s1
InChIKeySTACJSVFHSEZJV-GHCJXIJMSA-N
MW316.36 g/mol
LogP-1.69
Rot. Bonds9

About (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 145453524) has the molecular formula C13H24N4O5 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
PubChem CID145453524
Molecular FormulaC13H24N4O5
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C13H24N4O5/c1-4-6(2)10(13(21)22)17-12(20)8(5-9(15)18)16-11(19)7(3)14/h6-8,10H,4-5,14H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t6-,7-,8-,10-/m0/s1
InChIKeySTACJSVFHSEZJV-GHCJXIJMSA-N
XLogP-1.69
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-1.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18233443
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18233556
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18236197
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18233558
2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18255333
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18233561
2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18500653
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18746342
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18501731
2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18263700
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 19940506
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18501611

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 145453524) is (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is STACJSVFHSEZJV-GHCJXIJMSA-N. The full InChI is InChI=1S/C13H24N4O5/c1-4-6(2)10(13(21)22)17-12(20)8(5-9(15)18)16-11(19)7(3)14/h6-8,10H,4-5,14H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t6-,7-,8-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 316.36 g/mol, XLogP of -1.69, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 145453524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).