tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C22H27IN2O4 — CID 126339869

IUPACtert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCc1cc(I)ccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27IN2O4/c1-15-12-17(23)10-11-18(15)24-20(26)19(25-21(27)29-22(2,3)4)14-28-13-16-8-6-5-7-9-16/h5-12,19H,13-14H2,1-4H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyISEUOPLBNPPCOK-IBGZPJMESA-N
MW510.37 g/mol
LogP4.65
Rot. Bonds7

About tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 126339869) has the molecular formula C22H27IN2O4 and a molecular weight of 510.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID126339869
Molecular FormulaC22H27IN2O4
Molecular Weight510.37 g/mol
Exact Mass510.10
IUPAC Nametert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCc1cc(I)ccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27IN2O4/c1-15-12-17(23)10-11-18(15)24-20(26)19(25-21(27)29-22(2,3)4)14-28-13-16-8-6-5-7-9-16/h5-12,19H,13-14H2,1-4H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyISEUOPLBNPPCOK-IBGZPJMESA-N
XLogP4.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 137127379
methyl 4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]butanoate
CID 59039186
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 126338541
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 126339869) is tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is Cc1cc(I)ccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is ISEUOPLBNPPCOK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27IN2O4/c1-15-12-17(23)10-11-18(15)24-20(26)19(25-21(27)29-22(2,3)4)14-28-13-16-8-6-5-7-9-16/h5-12,19H,13-14H2,1-4H3,(H,24,26)(H,25,27)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 510.37 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 126339869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).