benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate

C25H32N2O4 — CID 3247318

IUPACbenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESCOCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-18(23(28)26-14-15-30-3)21-16-25(21,2)22(20-12-8-5-9-13-20)27-24(29)31-17-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,26,28)(H,27,29)/t18-,21-,22-,25+/m1/s1
InChIKeyBXCJWVWJJYQBRU-FMNIHWTGSA-N
MW424.54 g/mol
LogP4.08
Rot. Bonds10

About benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate

benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247318) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
PubChem CID3247318
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namebenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESCOCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-18(23(28)26-14-15-30-3)21-16-25(21,2)22(20-12-8-5-9-13-20)27-24(29)31-17-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,26,28)(H,27,29)/t18-,21-,22-,25+/m1/s1
InChIKeyBXCJWVWJJYQBRU-FMNIHWTGSA-N
XLogP4.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate
CID 5461352
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
benzyl N-[(2S)-2-(2-methoxyethylamino)propyl]carbamate
CID 167763104
benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate
CID 22525048
(2S)-N-(2-methoxyethyl)-2-methyl-3-phenylpropanamide
CID 141196582
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate
CID 56599637
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)-2-oxoethyl]carbamate
CID 20531248

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (CID 3247318) is benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The InChIKey is BXCJWVWJJYQBRU-FMNIHWTGSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18(23(28)26-14-15-30-3)21-16-25(21,2)22(20-12-8-5-9-13-20)27-24(29)31-17-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,26,28)(H,27,29)/t18-,21-,22-,25+/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate has a molecular weight of 424.54 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).