[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate

C16H21N3O4 — CID 4012316

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate
SMILESCC(NC(N)=O)C(=O)OCC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C16H21N3O4/c1-10(18-16(17)22)15(21)23-9-14(20)19-13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,10,13H,4,6,8-9H2,1H3,(H,19,20)(H3,17,18,22)
InChIKeyZXZGHLIIOQPNSU-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.78
Rot. Bonds5

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate (PubChem CID 4012316) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate
PubChem CID4012316
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate
SMILESCC(NC(N)=O)C(=O)OCC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C16H21N3O4/c1-10(18-16(17)22)15(21)23-9-14(20)19-13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,10,13H,4,6,8-9H2,1H3,(H,19,20)(H3,17,18,22)
InChIKeyZXZGHLIIOQPNSU-UHFFFAOYSA-N
XLogP0.78
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848150
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-3-phenylbutanoate
CID 7227571
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-phenoxypropanoate
CID 7833447
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821281
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596825
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596821
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-propan-2-ylbenzoate
CID 2505318
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 41320142
cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-oxopentanoate
CID 8613358
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate (CID 4012316) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate is CC(NC(N)=O)C(=O)OCC(=O)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate?
The InChIKey is ZXZGHLIIOQPNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(18-16(17)22)15(21)23-9-14(20)19-13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,10,13H,4,6,8-9H2,1H3,(H,19,20)(H3,17,18,22).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate has a molecular weight of 319.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate is sourced from PubChem (CID 4012316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).