(2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol

C12H19N3O4 — CID 87060830

IUPAC(2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol
SMILESCCN(O)[C@@H](CC(N)=O)C(N)=O.Oc1ccccc1
InChIInChI=1S/C6H13N3O3.C6H6O/c1-2-9(12)4(6(8)11)3-5(7)10;7-6-4-2-1-3-5-6/h4,12H,2-3H2,1H3,(H2,7,10)(H2,8,11);1-5,7H/t4-;/m0./s1
InChIKeyTTWGOPDNUAIPQO-WCCKRBBISA-N
MW269.30 g/mol
LogP-0.18
Rot. Bonds5

About (2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol

(2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol (PubChem CID 87060830) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol.

Molecular Properties

Compound Name(2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol
PubChem CID87060830
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol
SMILESCCN(O)[C@@H](CC(N)=O)C(N)=O.Oc1ccccc1
InChIInChI=1S/C6H13N3O3.C6H6O/c1-2-9(12)4(6(8)11)3-5(7)10;7-6-4-2-1-3-5-6/h4,12H,2-3H2,1H3,(H2,7,10)(H2,8,11);1-5,7H/t4-;/m0./s1
InChIKeyTTWGOPDNUAIPQO-WCCKRBBISA-N
XLogP-0.18
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl(hydroxy)amino]butanediamide
CID 87074702
(2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide
CID 174643242
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
[(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate
CID 155773814
oxamide;phenol
CID 21277500
benzene;phenol;propane
CID 157176896
phenol;propyl carbamate
CID 174701394
methanol;phenol;propane
CID 91268562
acetic acid;phenol
CID 70537927
phenol;propanoyl chloride
CID 174946561
zinc;phenol;propanoate
CID 174753936
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174518472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol?
The IUPAC name of (2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol (CID 87060830) is (2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol.
What is the SMILES notation for (2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol?
The canonical SMILES for (2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol is CCN(O)[C@@H](CC(N)=O)C(N)=O.Oc1ccccc1.
What is the InChIKey of (2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol?
The InChIKey is TTWGOPDNUAIPQO-WCCKRBBISA-N. The full InChI is InChI=1S/C6H13N3O3.C6H6O/c1-2-9(12)4(6(8)11)3-5(7)10;7-6-4-2-1-3-5-6/h4,12H,2-3H2,1H3,(H2,7,10)(H2,8,11);1-5,7H/t4-;/m0./s1.
What are the key properties of (2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol?
(2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol has a molecular weight of 269.30 g/mol, XLogP of -0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol is sourced from PubChem (CID 87060830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).