2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C15H26N4O6S — CID 18742189

IUPAC2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCSCCC(NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C15H26N4O6S/c1-26-6-4-10(18-13(23)9(16)8-20)15(25)19-5-2-3-11(19)14(24)17-7-12(21)22/h9-11,20H,2-8,16H2,1H3,(H,17,24)(H,18,23)(H,21,22)
InChIKeyPOJWHDFFSAZZJS-UHFFFAOYSA-N
MW390.46 g/mol
LogP-2.26
Rot. Bonds10

About 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 18742189) has the molecular formula C15H26N4O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID18742189
Molecular FormulaC15H26N4O6S
Molecular Weight390.46 g/mol
Exact Mass390.16
IUPAC Name2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCSCCC(NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C15H26N4O6S/c1-26-6-4-10(18-13(23)9(16)8-20)15(25)19-5-2-3-11(19)14(24)17-7-12(21)22/h9-11,20H,2-8,16H2,1H3,(H,17,24)(H,18,23)(H,21,22)
InChIKeyPOJWHDFFSAZZJS-UHFFFAOYSA-N
XLogP-2.26
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 5-2.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18743387
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18743754
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22697669
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19999813
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 19997408
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18259553
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18742183
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18251604
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742200
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456931
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 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 18742189) is 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CSCCC(NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is POJWHDFFSAZZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O6S/c1-26-6-4-10(18-13(23)9(16)8-20)15(25)19-5-2-3-11(19)14(24)17-7-12(21)22/h9-11,20H,2-8,16H2,1H3,(H,17,24)(H,18,23)(H,21,22).
What are the key properties of 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 390.46 g/mol, XLogP of -2.26, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 18742189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).