(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid

C12H23N3O5 — CID 107826992

IUPAC(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid
SMILESCCN(CC(=O)NC(C)C)C(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-4-15(7-10(17)13-8(2)3)12(20)14-9(5-6-16)11(18)19/h8-9,16H,4-7H2,1-3H3,(H,13,17)(H,14,20)(H,18,19)/t9-/m1/s1
InChIKeyBQCYELZXSVCGST-SECBINFHSA-N
MW289.33 g/mol
LogP-0.62
Rot. Bonds8

About (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid

(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107826992) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID107826992
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid
SMILESCCN(CC(=O)NC(C)C)C(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-4-15(7-10(17)13-8(2)3)12(20)14-9(5-6-16)11(18)19/h8-9,16H,4-7H2,1-3H3,(H,13,17)(H,14,20)(H,18,19)/t9-/m1/s1
InChIKeyBQCYELZXSVCGST-SECBINFHSA-N
XLogP-0.62
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid with MolForge

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Related Compounds

Ala-Ala-Asp
CID 9838453
N-Acetyl-serylaspartic acid
CID 14752828
L-alanyl-L-homoserinyl-L-aspartic acid
CID 25150673
N-acetyl-L-seryl-L-aspartate
CID 163358877
Ala-Ser-Asp
CID 145453661
Ser-Ala-Asp
CID 145457649
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]butanedioic acid
CID 60208727
d-Alanyl-d-homoserine
CID 129661247
choline N-acetylaspartate
CID 129712028
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 55009410
4-Hydroxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009663
4-Hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55010002

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid (CID 107826992) is (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid is CCN(CC(=O)NC(C)C)C(=O)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is BQCYELZXSVCGST-SECBINFHSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-4-15(7-10(17)13-8(2)3)12(20)14-9(5-6-16)11(18)19/h8-9,16H,4-7H2,1-3H3,(H,13,17)(H,14,20)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid?
(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 289.33 g/mol, XLogP of -0.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107826992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).