methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate

C19H26N2O5 — CID 54232427

IUPACmethyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)OC)C1(C)C
InChIInChI=1S/C19H26N2O5/c1-19(2)13(10-14(19)17(23)25-3)16(22)21-15(18(24)26-4)9-11-5-7-12(20)8-6-11/h5-8,13-15H,9-10,20H2,1-4H3,(H,21,22)/t13?,14?,15-/m0/s1
InChIKeyQKFANNXRFUZVDY-NRXISQOPSA-N
MW362.43 g/mol
LogP1.30
Rot. Bonds6

About methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate

methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 54232427) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate
PubChem CID54232427
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namemethyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)OC)C1(C)C
InChIInChI=1S/C19H26N2O5/c1-19(2)13(10-14(19)17(23)25-3)16(22)21-15(18(24)26-4)9-11-5-7-12(20)8-6-11/h5-8,13-15H,9-10,20H2,1-4H3,(H,21,22)/t13?,14?,15-/m0/s1
InChIKeyQKFANNXRFUZVDY-NRXISQOPSA-N
XLogP1.30
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate
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CID 67989155
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791265
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CID 54536021
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CID 174447639
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 20640313
(2S)-3-(4-aminophenyl)-2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]propanoic acid
CID 90760905
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate (CID 54232427) is methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate is COC(=O)C1CC(C(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)OC)C1(C)C.
What is the InChIKey of methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate?
The InChIKey is QKFANNXRFUZVDY-NRXISQOPSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-19(2)13(10-14(19)17(23)25-3)16(22)21-15(18(24)26-4)9-11-5-7-12(20)8-6-11/h5-8,13-15H,9-10,20H2,1-4H3,(H,21,22)/t13?,14?,15-/m0/s1.
What are the key properties of methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate?
methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 54232427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).