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

C16H26N4O8 — CID 18748177

IUPAC2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC(O)C(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O8/c1-8(21)13(17)15(26)18-7-11(22)20-6-2-3-10(20)14(25)19-9(16(27)28)4-5-12(23)24/h8-10,13,21H,2-7,17H2,1H3,(H,18,26)(H,19,25)(H,23,24)(H,27,28)
InChIKeyANYFPHYUIQBXGP-UHFFFAOYSA-N
MW402.40 g/mol
LogP-2.76
Rot. Bonds10

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

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18748177) has the molecular formula C16H26N4O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID18748177
Molecular FormulaC16H26N4O8
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Name2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC(O)C(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O8/c1-8(21)13(17)15(26)18-7-11(22)20-6-2-3-10(20)14(25)19-9(16(27)28)4-5-12(23)24/h8-10,13,21H,2-7,17H2,1H3,(H,18,26)(H,19,25)(H,23,24)(H,27,28)
InChIKeyANYFPHYUIQBXGP-UHFFFAOYSA-N
XLogP-2.76
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 5-2.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 11714019
4-amino-5-[[2-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265528
(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 10167990
(4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175773394
2-[[1-[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19437692
5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 139586453
(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175773396
2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
CID 18238137
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18221870
5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18313322
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18238455

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18748177) is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CC(O)C(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is ANYFPHYUIQBXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O8/c1-8(21)13(17)15(26)18-7-11(22)20-6-2-3-10(20)14(25)19-9(16(27)28)4-5-12(23)24/h8-10,13,21H,2-7,17H2,1H3,(H,18,26)(H,19,25)(H,23,24)(H,27,28).
What are the key properties of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 402.40 g/mol, XLogP of -2.76, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18748177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).