2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

C12H23N3O4S — CID 18218333

IUPAC2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CS)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-6(2)4-8(12(18)19)14-11(17)9(5-20)15-10(16)7(3)13/h6-9,20H,4-5,13H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyCXZFXHGJJPVUJE-UHFFFAOYSA-N
MW305.40 g/mol
LogP-0.64
Rot. Bonds8

About 2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18218333) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID18218333
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CS)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-6(2)4-8(12(18)19)14-11(17)9(5-20)15-10(16)7(3)13/h6-9,20H,4-5,13H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyCXZFXHGJJPVUJE-UHFFFAOYSA-N
XLogP-0.64
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 134824964
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18235057
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18233844
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18237827
2-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175717143
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18248310
2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18233425
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18256285

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (CID 18218333) is 2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CS)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is CXZFXHGJJPVUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-6(2)4-8(12(18)19)14-11(17)9(5-20)15-10(16)7(3)13/h6-9,20H,4-5,13H2,1-3H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 305.40 g/mol, XLogP of -0.64, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18218333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).