3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C14H23N5O9 — CID 18249354

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

About 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18249354) has the molecular formula C14H23N5O9 and a molecular weight of 405.36 g/mol. Its IUPAC name is 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID18249354
Molecular FormulaC14H23N5O9
Molecular Weight405.36 g/mol
Exact Mass405.15
IUPAC Name3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C14H23N5O9/c1-5(20)11(14(27)28)19-13(26)7(3-8(16)21)18-9(22)4-17-12(25)6(15)2-10(23)24/h5-7,11,20H,2-4,15H2,1H3,(H2,16,21)(H,17,25)(H,18,22)(H,19,26)(H,23,24)(H,27,28)
InChIKeySPSQAZCLWHJTIA-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-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247759
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 22652931
4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653351
3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247439
2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 175718885
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18252951
(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175942963
3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18745971
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18224227
2-[[4-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18235414
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 22658506
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 22703579

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18249354) is 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is SPSQAZCLWHJTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O9/c1-5(20)11(14(27)28)19-13(26)7(3-8(16)21)18-9(22)4-17-12(25)6(15)2-10(23)24/h5-7,11,20H,2-4,15H2,1H3,(H2,16,21)(H,17,25)(H,18,22)(H,19,26)(H,23,24)(H,27,28).
What are the key properties of 3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-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-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).