[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate

C18H25N3O5 — CID 46620699

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H25N3O5/c1-11(19-15(23)13-9-7-6-8-10-13)16(24)26-12(2)14(22)20-17(25)21-18(3,4)5/h6-12H,1-5H3,(H,19,23)(H2,20,21,22,25)/t11-,12?/m0/s1
InChIKeyPMTONNTZSBSJNC-PXYINDEMSA-N
MW363.41 g/mol
LogP1.36
Rot. Bonds5

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate (PubChem CID 46620699) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
PubChem CID46620699
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H25N3O5/c1-11(19-15(23)13-9-7-6-8-10-13)16(24)26-12(2)14(22)20-17(25)21-18(3,4)5/h6-12H,1-5H3,(H,19,23)(H2,20,21,22,25)/t11-,12?/m0/s1
InChIKeyPMTONNTZSBSJNC-PXYINDEMSA-N
XLogP1.36
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8949811
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571934
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8565220
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
methyl (2S)-2-benzamidopropanoate
CID 6364617
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315761
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563942
N-[1-[(2-methylpropan-2-yl)oxyamino]-1-oxopropan-2-yl]benzamide
CID 82724139
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885264
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8628208
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46629603

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate (CID 46620699) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate is CC(OC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
The InChIKey is PMTONNTZSBSJNC-PXYINDEMSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-11(19-15(23)13-9-7-6-8-10-13)16(24)26-12(2)14(22)20-17(25)21-18(3,4)5/h6-12H,1-5H3,(H,19,23)(H2,20,21,22,25)/t11-,12?/m0/s1.
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate has a molecular weight of 363.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 46620699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).