3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate

C7H15N3O5 — CID 21447998

IUPAC3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
SMILESCC(NC(=O)C(N)CC(=O)O)C(N)=O.O
InChIInChI=1S/C7H13N3O4.H2O/c1-3(6(9)13)10-7(14)4(8)2-5(11)12;/h3-4H,2,8H2,1H3,(H2,9,13)(H,10,14)(H,11,12);1H2
InChIKeyJZZOEJNDYNQACX-UHFFFAOYSA-N
MW221.21 g/mol
LogP-3.05
Rot. Bonds5

About 3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate

3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate (PubChem CID 21447998) has the molecular formula C7H15N3O5 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate.

Molecular Properties

Compound Name3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
PubChem CID21447998
Molecular FormulaC7H15N3O5
Molecular Weight221.21 g/mol
Exact Mass221.10
IUPAC Name3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
SMILESCC(NC(=O)C(N)CC(=O)O)C(N)=O.O
InChIInChI=1S/C7H13N3O4.H2O/c1-3(6(9)13)10-7(14)4(8)2-5(11)12;/h3-4H,2,8H2,1H3,(H2,9,13)(H,10,14)(H,11,12);1H2
InChIKeyJZZOEJNDYNQACX-UHFFFAOYSA-N
XLogP-3.05
TPSA167.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-3.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
2-amino-N-(1-amino-1-oxopropan-2-yl)butanamide
CID 43649626
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246514
(2R)-2-amino-N-(1-amino-1-oxopropan-2-yl)propanamide
CID 78972368
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22796355
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968
2-amino-N-[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
CID 20833007
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246522
2-amino-N-(1-amino-1-oxopropan-2-yl)-4-methylsulfonylbutanamide
CID 43545601
4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653335

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate?
The IUPAC name of 3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate (CID 21447998) is 3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate.
What is the SMILES notation for 3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate?
The canonical SMILES for 3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate is CC(NC(=O)C(N)CC(=O)O)C(N)=O.O.
What is the InChIKey of 3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate?
The InChIKey is JZZOEJNDYNQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4.H2O/c1-3(6(9)13)10-7(14)4(8)2-5(11)12;/h3-4H,2,8H2,1H3,(H2,9,13)(H,10,14)(H,11,12);1H2.
What are the key properties of 3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate?
3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate has a molecular weight of 221.21 g/mol, XLogP of -3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate is sourced from PubChem (CID 21447998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).