tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate

C24H31IN2O4 — CID 59897167

IUPACtert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C24H31IN2O4/c1-24(2,3)31-23(30)27-20(16-18-12-13-21(28)19(25)15-18)22(29)26-14-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,12-13,15,20,28H,7-8,11,14,16H2,1-3H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyDMVWXSPNMBCFRF-FQEVSTJZSA-N
MW538.43 g/mol
LogP4.57
Rot. Bonds9

About tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate (PubChem CID 59897167) has the molecular formula C24H31IN2O4 and a molecular weight of 538.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate
PubChem CID59897167
Molecular FormulaC24H31IN2O4
Molecular Weight538.43 g/mol
Exact Mass538.13
IUPAC Nametert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C24H31IN2O4/c1-24(2,3)31-23(30)27-20(16-18-12-13-21(28)19(25)15-18)22(29)26-14-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,12-13,15,20,28H,7-8,11,14,16H2,1-3H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyDMVWXSPNMBCFRF-FQEVSTJZSA-N
XLogP4.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 126005159
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate
CID 10257410
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 7127595
methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate
CID 22951735
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 129148810
methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 135347745
tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14208564

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate (CID 59897167) is tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)NCCCCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate?
The InChIKey is DMVWXSPNMBCFRF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31IN2O4/c1-24(2,3)31-23(30)27-20(16-18-12-13-21(28)19(25)15-18)22(29)26-14-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,12-13,15,20,28H,7-8,11,14,16H2,1-3H3,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate has a molecular weight of 538.43 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate is sourced from PubChem (CID 59897167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).