2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid

C13H22N4O8 — CID 18239072

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C13H22N4O8/c1-5(14)11(22)17-10(6(2)18)12(23)15-4-8(19)16-7(13(24)25)3-9(20)21/h5-7,10,18H,3-4,14H2,1-2H3,(H,15,23)(H,16,19)(H,17,22)(H,20,21)(H,24,25)
InChIKeyWVLYYUWATHFZHC-UHFFFAOYSA-N
MW362.34 g/mol
LogP-3.64
Rot. Bonds10

About 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18239072) has the molecular formula C13H22N4O8 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID18239072
Molecular FormulaC13H22N4O8
Molecular Weight362.34 g/mol
Exact Mass362.14
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C13H22N4O8/c1-5(14)11(22)17-10(6(2)18)12(23)15-4-8(19)16-7(13(24)25)3-9(20)21/h5-7,10,18H,3-4,14H2,1-2H3,(H,15,23)(H,16,19)(H,17,22)(H,20,21)(H,24,25)
InChIKeyWVLYYUWATHFZHC-UHFFFAOYSA-N
XLogP-3.64
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 5-3.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18300875
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18240265
2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 100953040
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
CID 18234317
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid
CID 18253040
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18294528
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18240273
(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 134824755
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18235436
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18239251

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid (CID 18239072) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid is CC(N)C(=O)NC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is WVLYYUWATHFZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O8/c1-5(14)11(22)17-10(6(2)18)12(23)15-4-8(19)16-7(13(24)25)3-9(20)21/h5-7,10,18H,3-4,14H2,1-2H3,(H,15,23)(H,16,19)(H,17,22)(H,20,21)(H,24,25).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 362.34 g/mol, XLogP of -3.64, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18239072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).