[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate

C16H23N3O5 — CID 8955404

IUPAC[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
SMILESCOc1ccc(CCNC(=O)[C@H](C)OC(=O)CCNC(N)=O)cc1
InChIInChI=1S/C16H23N3O5/c1-11(24-14(20)8-10-19-16(17)22)15(21)18-9-7-12-3-5-13(23-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,18,21)(H3,17,19,22)/t11-/m0/s1
InChIKeyCWCHDHQKLOBGBU-NSHDSACASA-N
MW337.38 g/mol
LogP0.34
Rot. Bonds9

About [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate

[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate (PubChem CID 8955404) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
PubChem CID8955404
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
SMILESCOc1ccc(CCNC(=O)[C@H](C)OC(=O)CCNC(N)=O)cc1
InChIInChI=1S/C16H23N3O5/c1-11(24-14(20)8-10-19-16(17)22)15(21)18-9-7-12-3-5-13(23-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,18,21)(H3,17,19,22)/t11-/m0/s1
InChIKeyCWCHDHQKLOBGBU-NSHDSACASA-N
XLogP0.34
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 46619885
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 8011674
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738273
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3-methoxy-4-methylphenyl)acetate
CID 55459667
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416665
2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575313
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730811
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735988
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 55423565

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The IUPAC name of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate (CID 8955404) is [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate.
What is the SMILES notation for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The canonical SMILES for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate is COc1ccc(CCNC(=O)[C@H](C)OC(=O)CCNC(N)=O)cc1.
What is the InChIKey of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The InChIKey is CWCHDHQKLOBGBU-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N3O5/c1-11(24-14(20)8-10-19-16(17)22)15(21)18-9-7-12-3-5-13(23-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,18,21)(H3,17,19,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate has a molecular weight of 337.38 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate is sourced from PubChem (CID 8955404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).