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

C24H29FN2O3 — CID 3247317

IUPACbenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCCF)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H29FN2O3/c1-17(22(28)26-14-13-25)20-15-24(20,2)21(19-11-7-4-8-12-19)27-23(29)30-16-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H,26,28)(H,27,29)/t17-,20-,21-,24+/m1/s1
InChIKeyLEJDQLMEJBEQHE-ONOGEGBSSA-N
MW412.51 g/mol
LogP4.40
Rot. Bonds9

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

benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247317) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
PubChem CID3247317
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Namebenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCCF)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H29FN2O3/c1-17(22(28)26-14-13-25)20-15-24(20,2)21(19-11-7-4-8-12-19)27-23(29)30-16-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H,26,28)(H,27,29)/t17-,20-,21-,24+/m1/s1
InChIKeyLEJDQLMEJBEQHE-ONOGEGBSSA-N
XLogP4.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate with MolForge

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Related Compounds

Mdl 201053
CID 122019
benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
CID 56947089
Z-FA-Fmk
CID 5311161
Z-Phe-DL-Ala-fluoromethylketone
CID 6915837
benzyl N-[(R)-[(1S,2S)-2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl](phenyl)methyl]carbamate
CID 56947088
Nalpha-[(benzyloxy)carbonyl]-N-cyclopropylphenylalaninamide
CID 2974355
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9932430
Carbobenzyloxy-L-phenylalanyl-L-leucinamide
CID 13386706
benzyl N-[1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 53660520
methyl (2R)-2-[(1R,2S)-2-methyl-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropyl]propanoate
CID 3247271
methyl (2R)-2-[(1S,2R)-2-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropyl]propanoate
CID 3247272
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247281

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (CID 3247317) is benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is C[C@@H](C(=O)NCCF)[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-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The InChIKey is LEJDQLMEJBEQHE-ONOGEGBSSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-17(22(28)26-14-13-25)20-15-24(20,2)21(19-11-7-4-8-12-19)27-23(29)30-16-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H,26,28)(H,27,29)/t17-,20-,21-,24+/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate has a molecular weight of 412.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).