3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C14H23N5O9 — CID 18745962

IUPAC3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C14H23N5O9/c1-5(20)11(16)14(28)19-6(2-8(15)21)13(27)18-7(3-9(22)23)12(26)17-4-10(24)25/h5-7,11,20H,2-4,16H2,1H3,(H2,15,21)(H,17,26)(H,18,27)(H,19,28)(H,22,23)(H,24,25)
InChIKeySXBOLQNHUMPDFY-UHFFFAOYSA-N
MW405.36 g/mol
LogP-4.78
Rot. Bonds12

About 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 18745962) has the molecular formula C14H23N5O9 and a molecular weight of 405.36 g/mol. Its IUPAC name is 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID18745962
Molecular FormulaC14H23N5O9
Molecular Weight405.36 g/mol
Exact Mass405.15
IUPAC Name3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C14H23N5O9/c1-5(20)11(16)14(28)19-6(2-8(15)21)13(27)18-7(3-9(22)23)12(26)17-4-10(24)25/h5-7,11,20H,2-4,16H2,1H3,(H2,15,21)(H,17,26)(H,18,27)(H,19,28)(H,22,23)(H,24,25)
InChIKeySXBOLQNHUMPDFY-UHFFFAOYSA-N
XLogP-4.78
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 5-4.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18745144
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 19941702
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18749934
2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 175765078
2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetic acid
CID 18218293
3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18745971
4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653322
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18746320
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18745998
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 22658506
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18224226
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18224227

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 18745962) is 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is SXBOLQNHUMPDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O9/c1-5(20)11(16)14(28)19-6(2-8(15)21)13(27)18-7(3-9(22)23)12(26)17-4-10(24)25/h5-7,11,20H,2-4,16H2,1H3,(H2,15,21)(H,17,26)(H,18,27)(H,19,28)(H,22,23)(H,24,25).
What are the key properties of 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 405.36 g/mol, XLogP of -4.78, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18745962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).