(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide

C11H20N4O4 — CID 175780642

IUPAC(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](O)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C11H20N4O4/c1-6(16)9(14-8(17)5-12)11(19)15-4-2-3-7(15)10(13)18/h6-7,9,16H,2-5,12H2,1H3,(H2,13,18)(H,14,17)/t6-,7+,9+/m1/s1
InChIKeyWWMNAHUYJZDDMO-FJXKBIBVSA-N
MW272.31 g/mol
LogP-2.71
Rot. Bonds5

About (2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide (PubChem CID 175780642) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
PubChem CID175780642
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](O)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C11H20N4O4/c1-6(16)9(14-8(17)5-12)11(19)15-4-2-3-7(15)10(13)18/h6-7,9,16H,2-5,12H2,1H3,(H2,13,18)(H,14,17)/t6-,7+,9+/m1/s1
InChIKeyWWMNAHUYJZDDMO-FJXKBIBVSA-N
XLogP-2.71
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-2.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18491368
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18492564
1-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18485870
1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18490970
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18491130
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 56845611
2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18492515
2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18487419
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 90347540
1-(5-amino-2-methylpentanoyl)pyrrolidine-2-carboxamide
CID 104683570
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18492426

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide (CID 175780642) is (2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide is C[C@@H](O)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WWMNAHUYJZDDMO-FJXKBIBVSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-6(16)9(14-8(17)5-12)11(19)15-4-2-3-7(15)10(13)18/h6-7,9,16H,2-5,12H2,1H3,(H2,13,18)(H,14,17)/t6-,7+,9+/m1/s1.
What are the key properties of (2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 272.31 g/mol, XLogP of -2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175780642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).