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

C14H22N4O10 — CID 18252634

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H22N4O10/c15-6(3-11(23)24)12(25)18-8(5-19)13(26)16-4-9(20)17-7(14(27)28)1-2-10(21)22/h6-8,19H,1-5,15H2,(H,16,26)(H,17,20)(H,18,25)(H,21,22)(H,23,24)(H,27,28)
InChIKeyZACSTHDARQLUSG-UHFFFAOYSA-N
MW406.35 g/mol
LogP-4.18
Rot. Bonds13

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18252634) has the molecular formula C14H22N4O10 and a molecular weight of 406.35 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID18252634
Molecular FormulaC14H22N4O10
Molecular Weight406.35 g/mol
Exact Mass406.13
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H22N4O10/c15-6(3-11(23)24)12(25)18-8(5-19)13(26)16-4-9(20)17-7(14(27)28)1-2-10(21)22/h6-8,19H,1-5,15H2,(H,16,26)(H,17,20)(H,18,25)(H,21,22)(H,23,24)(H,27,28)
InChIKeyZACSTHDARQLUSG-UHFFFAOYSA-N
XLogP-4.18
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 5-4.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 22658207
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid
CID 18249442
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18252554
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479863
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18248649
3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18219508
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22706559
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid
CID 18482897
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18265337
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 25125736
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18311584
4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18219463

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid (CID 18252634) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid is NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is ZACSTHDARQLUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O10/c15-6(3-11(23)24)12(25)18-8(5-19)13(26)16-4-9(20)17-7(14(27)28)1-2-10(21)22/h6-8,19H,1-5,15H2,(H,16,26)(H,17,20)(H,18,25)(H,21,22)(H,23,24)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 406.35 g/mol, XLogP of -4.18, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18252634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).