3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C9H15N3O7 — CID 18219508

IUPAC3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C9H15N3O7/c10-4(1-7(15)16)8(17)11-2-6(14)12-5(3-13)9(18)19/h4-5,13H,1-3,10H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)
InChIKeySNDBKTFJWVEVPO-UHFFFAOYSA-N
MW277.23 g/mol
LogP-3.53
Rot. Bonds8

About 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18219508) has the molecular formula C9H15N3O7 and a molecular weight of 277.23 g/mol. Its IUPAC name is 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID18219508
Molecular FormulaC9H15N3O7
Molecular Weight277.23 g/mol
Exact Mass277.09
IUPAC Name3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C9H15N3O7/c10-4(1-7(15)16)8(17)11-2-6(14)12-5(3-13)9(18)19/h4-5,13H,1-3,10H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)
InChIKeySNDBKTFJWVEVPO-UHFFFAOYSA-N
XLogP-3.53
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.23
LogP ≤ 5-3.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 22654928
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18252634
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid
CID 18249442
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22655007
3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 22015277
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18260626
(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 25167013
(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 25121074
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175694971
(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175708766
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoic acid
CID 18479675

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18219508) is 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is SNDBKTFJWVEVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O7/c10-4(1-7(15)16)8(17)11-2-6(14)12-5(3-13)9(18)19/h4-5,13H,1-3,10H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19).
What are the key properties of 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 277.23 g/mol, XLogP of -3.53, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18219508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).