2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C18H28N4O10 — CID 18252414

IUPAC2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(O)C(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H28N4O10/c1-8(23)14(16(29)20-10(18(31)32)4-5-12(24)25)21-15(28)11-3-2-6-22(11)17(30)9(19)7-13(26)27/h8-11,14,23H,2-7,19H2,1H3,(H,20,29)(H,21,28)(H,24,25)(H,26,27)(H,31,32)
InChIKeyVNOLEKIKVILIAG-UHFFFAOYSA-N
MW460.44 g/mol
LogP-2.92
Rot. Bonds12

About 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 18252414) has the molecular formula C18H28N4O10 and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
PubChem CID18252414
Molecular FormulaC18H28N4O10
Molecular Weight460.44 g/mol
Exact Mass460.18
IUPAC Name2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(O)C(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H28N4O10/c1-8(23)14(16(29)20-10(18(31)32)4-5-12(24)25)21-15(28)11-3-2-6-22(11)17(30)9(19)7-13(26)27/h8-11,14,23H,2-7,19H2,1H3,(H,20,29)(H,21,28)(H,24,25)(H,26,27)(H,31,32)
InChIKeyVNOLEKIKVILIAG-UHFFFAOYSA-N
XLogP-2.92
TPSA236.66 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 5-2.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18238455
3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252421
3-amino-4-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252411
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294
4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18234864
(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 175728071
6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18252480
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698558
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22698505
2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
CID 22698183
4-amino-5-[[4-amino-1-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263547
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252189

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 18252414) is 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is CC(O)C(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The InChIKey is VNOLEKIKVILIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O10/c1-8(23)14(16(29)20-10(18(31)32)4-5-12(24)25)21-15(28)11-3-2-6-22(11)17(30)9(19)7-13(26)27/h8-11,14,23H,2-7,19H2,1H3,(H,20,29)(H,21,28)(H,24,25)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 460.44 g/mol, XLogP of -2.92, 12 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-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18252414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).