2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid

C9H16N4O6 — CID 62921939

IUPAC2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N(CC(N)=O)CC(N)=O)C(=O)O
InChIInChI=1S/C9H16N4O6/c1-4(14)7(8(17)18)12-9(19)13(2-5(10)15)3-6(11)16/h4,7,14H,2-3H2,1H3,(H2,10,15)(H2,11,16)(H,12,19)(H,17,18)
InChIKeyOSPOKEONKKNEAG-UHFFFAOYSA-N
MW276.25 g/mol
LogP-3.20
Rot. Bonds7

About 2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid

2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 62921939) has the molecular formula C9H16N4O6 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID62921939
Molecular FormulaC9H16N4O6
Molecular Weight276.25 g/mol
Exact Mass276.11
IUPAC Name2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N(CC(N)=O)CC(N)=O)C(=O)O
InChIInChI=1S/C9H16N4O6/c1-4(14)7(8(17)18)12-9(19)13(2-5(10)15)3-6(11)16/h4,7,14H,2-3H2,1H3,(H2,10,15)(H2,11,16)(H,12,19)(H,17,18)
InChIKeyOSPOKEONKKNEAG-UHFFFAOYSA-N
XLogP-3.20
TPSA176.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-3.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-methylpentanoic acid
CID 62923883
(2R)-2-[[(2-amino-2-oxoethyl)-butylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010409
(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 78918601
2-[bis(2-methoxyethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61418747
(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 62922822
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61198805
2-[[ethyl(2-ethylbutyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 61437732
3-hydroxy-2-[[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]amino]butanoic acid
CID 54985406
2-[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 55003903
(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 107481650
(2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
CID 104966481
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 62955217

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid (CID 62921939) is 2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)N(CC(N)=O)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is OSPOKEONKKNEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O6/c1-4(14)7(8(17)18)12-9(19)13(2-5(10)15)3-6(11)16/h4,7,14H,2-3H2,1H3,(H2,10,15)(H2,11,16)(H,12,19)(H,17,18).
What are the key properties of 2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid?
2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 276.25 g/mol, XLogP of -3.20, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 62921939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).