2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

C13H22N4O9 — CID 18490959

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
SMILESCC(O)C(NC(=O)C(CO)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H22N4O9/c1-5(19)10(12(24)16-6(13(25)26)2-9(21)22)17-11(23)7(4-18)15-8(20)3-14/h5-7,10,18-19H,2-4,14H2,1H3,(H,15,20)(H,16,24)(H,17,23)(H,21,22)(H,25,26)
InChIKeyKFCSMJXKRGZTJK-UHFFFAOYSA-N
MW378.34 g/mol
LogP-4.67
Rot. Bonds11

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 18490959) has the molecular formula C13H22N4O9 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
PubChem CID18490959
Molecular FormulaC13H22N4O9
Molecular Weight378.34 g/mol
Exact Mass378.14
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
SMILESCC(O)C(NC(=O)C(CO)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H22N4O9/c1-5(19)10(12(24)16-6(13(25)26)2-9(21)22)17-11(23)7(4-18)15-8(20)3-14/h5-7,10,18-19H,2-4,14H2,1H3,(H,15,20)(H,16,24)(H,17,23)(H,21,22)(H,25,26)
InChIKeyKFCSMJXKRGZTJK-UHFFFAOYSA-N
XLogP-4.67
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 5-4.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 44512372
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18491369
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18252812
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18491338
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18489782
3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18491096
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18490693
2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 102240889
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18486262
2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetic acid
CID 10007752
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 18486659
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18491270

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 18490959) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is CC(O)C(NC(=O)C(CO)NC(=O)CN)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The InChIKey is KFCSMJXKRGZTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O9/c1-5(19)10(12(24)16-6(13(25)26)2-9(21)22)17-11(23)7(4-18)15-8(20)3-14/h5-7,10,18-19H,2-4,14H2,1H3,(H,15,20)(H,16,24)(H,17,23)(H,21,22)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 378.34 g/mol, XLogP of -4.67, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18490959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).