2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C13H22N4O7 — CID 18742856

IUPAC2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESNC(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C13H22N4O7/c14-7(5-18)12(22)17-3-1-2-9(17)11(21)15-4-10(20)16-8(6-19)13(23)24/h7-9,18-19H,1-6,14H2,(H,15,21)(H,16,20)(H,23,24)
InChIKeyJNCWHGCLCNOPQQ-UHFFFAOYSA-N
MW346.34 g/mol
LogP-4.03
Rot. Bonds8

About 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 18742856) has the molecular formula C13H22N4O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID18742856
Molecular FormulaC13H22N4O7
Molecular Weight346.34 g/mol
Exact Mass346.15
IUPAC Name2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESNC(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C13H22N4O7/c14-7(5-18)12(22)17-3-1-2-9(17)11(21)15-4-10(20)16-8(6-19)13(23)24/h7-9,18-19H,1-6,14H2,(H,15,21)(H,16,20)(H,23,24)
InChIKeyJNCWHGCLCNOPQQ-UHFFFAOYSA-N
XLogP-4.03
TPSA182.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.34
LogP ≤ 5-4.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18297152
3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252233
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 18307991
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18482498
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18743387
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 24864843
3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18219635
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 18490385
6-amino-2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoic acid
CID 18238282
(2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 175953919
4-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18246214
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18498362

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 18742856) is 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid is NC(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is JNCWHGCLCNOPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O7/c14-7(5-18)12(22)17-3-1-2-9(17)11(21)15-4-10(20)16-8(6-19)13(23)24/h7-9,18-19H,1-6,14H2,(H,15,21)(H,16,20)(H,23,24).
What are the key properties of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 346.34 g/mol, XLogP of -4.03, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18742856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).