1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C19H34N4O6S — CID 18742096

IUPAC1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H34N4O6S/c1-4-11(2)15(18(27)23-8-5-6-14(23)19(28)29)22-17(26)13(7-9-30-3)21-16(25)12(20)10-24/h11-15,24H,4-10,20H2,1-3H3,(H,21,25)(H,22,26)(H,28,29)
InChIKeyUZUHNBQCPKTQPO-UHFFFAOYSA-N
MW446.57 g/mol
LogP-0.85
Rot. Bonds12

About 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18742096) has the molecular formula C19H34N4O6S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18742096
Molecular FormulaC19H34N4O6S
Molecular Weight446.57 g/mol
Exact Mass446.22
IUPAC Name1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H34N4O6S/c1-4-11(2)15(18(27)23-8-5-6-14(23)19(28)29)22-17(26)13(7-9-30-3)21-16(25)12(20)10-24/h11-15,24H,4-10,20H2,1-3H3,(H,21,25)(H,22,26)(H,28,29)
InChIKeyUZUHNBQCPKTQPO-UHFFFAOYSA-N
XLogP-0.85
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18481749
1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18489653
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19997375
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18743754
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18497612
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 134827301
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18251604
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18743494
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
4-amino-5-[[1-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266317
1-[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18296493
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19998433

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18742096) is 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UZUHNBQCPKTQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O6S/c1-4-11(2)15(18(27)23-8-5-6-14(23)19(28)29)22-17(26)13(7-9-30-3)21-16(25)12(20)10-24/h11-15,24H,4-10,20H2,1-3H3,(H,21,25)(H,22,26)(H,28,29).
What are the key properties of 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 446.57 g/mol, XLogP of -0.85, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18742096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).