[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate

C15H21N3O4 — CID 2122397

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate
SMILESCC(C)N(C(=O)COC(=O)[C@H](C)NC(N)=O)c1ccccc1
InChIInChI=1S/C15H21N3O4/c1-10(2)18(12-7-5-4-6-8-12)13(19)9-22-14(20)11(3)17-15(16)21/h4-8,10-11H,9H2,1-3H3,(H3,16,17,21)/t11-/m0/s1
InChIKeyWCUPXBOKLXMBRI-NSHDSACASA-N
MW307.35 g/mol
LogP1.03
Rot. Bonds6

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate (PubChem CID 2122397) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate
PubChem CID2122397
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate
SMILESCC(C)N(C(=O)COC(=O)[C@H](C)NC(N)=O)c1ccccc1
InChIInChI=1S/C15H21N3O4/c1-10(2)18(12-7-5-4-6-8-12)13(19)9-22-14(20)11(3)17-15(16)21/h4-8,10-11H,9H2,1-3H3,(H3,16,17,21)/t11-/m0/s1
InChIKeyWCUPXBOKLXMBRI-NSHDSACASA-N
XLogP1.03
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate (CID 2122397) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate is CC(C)N(C(=O)COC(=O)[C@H](C)NC(N)=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate?
The InChIKey is WCUPXBOKLXMBRI-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10(2)18(12-7-5-4-6-8-12)13(19)9-22-14(20)11(3)17-15(16)21/h4-8,10-11H,9H2,1-3H3,(H3,16,17,21)/t11-/m0/s1.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate has a molecular weight of 307.35 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-(carbamoylamino)propanoate is sourced from PubChem (CID 2122397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).