(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C13H25N3O4 — CID 82961749

IUPAC(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-5-8(4)11(13(19)20)16-9(17)6-15-12(18)10(14)7(2)3/h7-8,10-11H,5-6,14H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t8-,10-,11-/m0/s1
InChIKeyPMDOQZFYGWZSTK-LSJOCFKGSA-N
MW287.36 g/mol
LogP-0.30
Rot. Bonds8

About (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 82961749) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID82961749
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-5-8(4)11(13(19)20)16-9(17)6-15-12(18)10(14)7(2)3/h7-8,10-11H,5-6,14H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t8-,10-,11-/m0/s1
InChIKeyPMDOQZFYGWZSTK-LSJOCFKGSA-N
XLogP-0.30
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18294365
(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104965307
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61174009
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18235686
(2S)-2-amino-N-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 103884969
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18294601
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18250246
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18294415
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoic acid
CID 4182583
(2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 10041460
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18224326
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18293561

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 82961749) is (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is PMDOQZFYGWZSTK-LSJOCFKGSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-5-8(4)11(13(19)20)16-9(17)6-15-12(18)10(14)7(2)3/h7-8,10-11H,5-6,14H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t8-,10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 82961749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).