[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C20H27N3O5 — CID 55936232

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC(=O)NC2CC2)C(C)C)cc1
InChIInChI=1S/C20H27N3O5/c1-11(2)16(22-18(25)14-7-5-12(3)6-8-14)19(26)28-13(4)17(24)23-20(27)21-15-9-10-15/h5-8,11,13,15-16H,9-10H2,1-4H3,(H,22,25)(H2,21,23,24,27)/t13?,16-/m0/s1
InChIKeyKVDZSUZBQIHLPL-VYIIXAMBSA-N
MW389.45 g/mol
LogP1.67
Rot. Bonds7

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 55936232) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID55936232
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC(=O)NC2CC2)C(C)C)cc1
InChIInChI=1S/C20H27N3O5/c1-11(2)16(22-18(25)14-7-5-12(3)6-8-14)19(26)28-13(4)17(24)23-20(27)21-15-9-10-15/h5-8,11,13,15-16H,9-10H2,1-4H3,(H,22,25)(H2,21,23,24,27)/t13?,16-/m0/s1
InChIKeyKVDZSUZBQIHLPL-VYIIXAMBSA-N
XLogP1.67
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 51421726
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3956797
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575863
[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925700
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617077
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26006641
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567266
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063212
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46808606
[(2R)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 51617519
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylbutanoate
CID 46658533
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740508

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 55936232) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC(=O)NC2CC2)C(C)C)cc1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is KVDZSUZBQIHLPL-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-11(2)16(22-18(25)14-7-5-12(3)6-8-14)19(26)28-13(4)17(24)23-20(27)21-15-9-10-15/h5-8,11,13,15-16H,9-10H2,1-4H3,(H,22,25)(H2,21,23,24,27)/t13?,16-/m0/s1.
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 389.45 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55936232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).