propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate

C24H31N3O5 — CID 42953375

IUPACpropan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)CC(NC(N)=O)c2cccc(C)c2)cc1
InChIInChI=1S/C24H31N3O5/c1-15(2)32-23(29)14-21(17-8-10-19(31-4)11-9-17)26-22(28)13-20(27-24(25)30)18-7-5-6-16(3)12-18/h5-12,15,20-21H,13-14H2,1-4H3,(H,26,28)(H3,25,27,30)
InChIKeyLXMPGXKRFRHURO-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.30
Rot. Bonds10

About propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate

propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 42953375) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID42953375
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Namepropan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)CC(NC(N)=O)c2cccc(C)c2)cc1
InChIInChI=1S/C24H31N3O5/c1-15(2)32-23(29)14-21(17-8-10-19(31-4)11-9-17)26-22(28)13-20(27-24(25)30)18-7-5-6-16(3)12-18/h5-12,15,20-21H,13-14H2,1-4H3,(H,26,28)(H3,25,27,30)
InChIKeyLXMPGXKRFRHURO-UHFFFAOYSA-N
XLogP3.30
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 7310542
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CID 46690699
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CID 10799820
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CID 42920387
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 7045143
3-(carbamoylamino)-N-[2-(methylamino)propyl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 120832790
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608372
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CID 55455321
methyl 3-[[2-(3-methoxyphenyl)acetyl]amino]-3-(4-methylphenyl)propanoate
CID 42920468
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 42953375) is propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc(C(CC(=O)OC(C)C)NC(=O)CC(NC(N)=O)c2cccc(C)c2)cc1.
What is the InChIKey of propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is LXMPGXKRFRHURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-15(2)32-23(29)14-21(17-8-10-19(31-4)11-9-17)26-22(28)13-20(27-24(25)30)18-7-5-6-16(3)12-18/h5-12,15,20-21H,13-14H2,1-4H3,(H,26,28)(H3,25,27,30).
What are the key properties of propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate?
propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 441.53 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 42953375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).