2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid

C13H20N4O9 — CID 18249442

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid
SMILESNC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H20N4O9/c14-6(3-11(22)23)12(24)16-4-8(18)15-5-9(19)17-7(13(25)26)1-2-10(20)21/h6-7H,1-5,14H2,(H,15,18)(H,16,24)(H,17,19)(H,20,21)(H,22,23)(H,25,26)
InChIKeyDOKPPKQTQWTQCY-UHFFFAOYSA-N
MW376.32 g/mol
LogP-3.55
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18249442) has the molecular formula C13H20N4O9 and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid
PubChem CID18249442
Molecular FormulaC13H20N4O9
Molecular Weight376.32 g/mol
Exact Mass376.12
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid
SMILESNC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H20N4O9/c14-6(3-11(22)23)12(24)16-4-8(18)15-5-9(19)17-7(13(25)26)1-2-10(20)21/h6-7H,1-5,14H2,(H,15,18)(H,16,24)(H,17,19)(H,20,21)(H,22,23)(H,25,26)
InChIKeyDOKPPKQTQWTQCY-UHFFFAOYSA-N
XLogP-3.55
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.32
LogP ≤ 5-3.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2R)-2-[[2-[[(2S)-2,3-diaminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175924824
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18252634
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18265337
(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 25167013
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 145453586
3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18219508
(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 145455375
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18248649
(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145455067
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22706559
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
CID 18257422
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18487621

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid (CID 18249442) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid is NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is DOKPPKQTQWTQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O9/c14-6(3-11(22)23)12(24)16-4-8(18)15-5-9(19)17-7(13(25)26)1-2-10(20)21/h6-7H,1-5,14H2,(H,15,18)(H,16,24)(H,17,19)(H,20,21)(H,22,23)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 376.32 g/mol, XLogP of -3.55, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18249442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).