2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

C16H24N4O10 — CID 18252392

IUPAC2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESNC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24N4O10/c17-7(4-11(22)23)15(28)20-3-1-2-10(20)14(27)19-9(6-21)13(26)18-8(16(29)30)5-12(24)25/h7-10,21H,1-6,17H2,(H,18,26)(H,19,27)(H,22,23)(H,24,25)(H,29,30)
InChIKeyLNUAIJVUNBPFHC-UHFFFAOYSA-N
MW432.39 g/mol
LogP-3.70
Rot. Bonds11

About 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 18252392) has the molecular formula C16H24N4O10 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
PubChem CID18252392
Molecular FormulaC16H24N4O10
Molecular Weight432.39 g/mol
Exact Mass432.15
IUPAC Name2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESNC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24N4O10/c17-7(4-11(22)23)15(28)20-3-1-2-10(20)14(27)19-9(6-21)13(26)18-8(16(29)30)5-12(24)25/h7-10,21H,1-6,17H2,(H,18,26)(H,19,27)(H,22,23)(H,24,25)(H,29,30)
InChIKeyLNUAIJVUNBPFHC-UHFFFAOYSA-N
XLogP-3.70
TPSA236.66 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 5-3.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-amino-4-[2-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252324
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 19999421
4-amino-2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18300237
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18260155
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18300245
6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 22657972
2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764
2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22657784
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18260376
3-amino-4-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252161
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18483037
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698240

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 18252392) is 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The InChIKey is LNUAIJVUNBPFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O10/c17-7(4-11(22)23)15(28)20-3-1-2-10(20)14(27)19-9(6-21)13(26)18-8(16(29)30)5-12(24)25/h7-10,21H,1-6,17H2,(H,18,26)(H,19,27)(H,22,23)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 432.39 g/mol, XLogP of -3.70, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18252392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).