(Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium

C23H28N3O5+ — CID 11811960

IUPAC(Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium
SMILESCOc1ccc([C@H](NC(=O)OC(C)(C)C)[C@H](OCc2ccccc2)/C(O)=C/[N+]#N)cc1
InChIInChI=1S/C23H27N3O5/c1-23(2,3)31-22(28)26-20(17-10-12-18(29-4)13-11-17)21(19(27)14-25-24)30-15-16-8-6-5-7-9-16/h5-14,20-21H,15H2,1-4H3,(H-,26,27,28)/p+1/b19-14-/t20-,21+/m0/s1
InChIKeyAPQXTBZAMSADSU-FRNKDNLASA-O
MW426.49 g/mol
LogP5.10
Rot. Bonds8

About (Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium

(Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium (PubChem CID 11811960) has the molecular formula C23H28N3O5+ and a molecular weight of 426.49 g/mol. Its IUPAC name is (Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium.

Molecular Properties

Compound Name(Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium
PubChem CID11811960
Molecular FormulaC23H28N3O5+
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name(Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium
SMILESCOc1ccc([C@H](NC(=O)OC(C)(C)C)[C@H](OCc2ccccc2)/C(O)=C/[N+]#N)cc1
InChIInChI=1S/C23H27N3O5/c1-23(2,3)31-22(28)26-20(17-10-12-18(29-4)13-11-17)21(19(27)14-25-24)30-15-16-8-6-5-7-9-16/h5-14,20-21H,15H2,1-4H3,(H-,26,27,28)/p+1/b19-14-/t20-,21+/m0/s1
InChIKeyAPQXTBZAMSADSU-FRNKDNLASA-O
XLogP5.10
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate
CID 155933231
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate
CID 172789618
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate
CID 44612834
benzyl N-[2-[[(1R,2S)-1-(4-methoxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 135055803
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512

Frequently Asked Questions

What is the IUPAC name of (Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium?
The IUPAC name of (Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium (CID 11811960) is (Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium.
What is the SMILES notation for (Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium?
The canonical SMILES for (Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium is COc1ccc([C@H](NC(=O)OC(C)(C)C)[C@H](OCc2ccccc2)/C(O)=C/[N+]#N)cc1.
What is the InChIKey of (Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium?
The InChIKey is APQXTBZAMSADSU-FRNKDNLASA-O. The full InChI is InChI=1S/C23H27N3O5/c1-23(2,3)31-22(28)26-20(17-10-12-18(29-4)13-11-17)21(19(27)14-25-24)30-15-16-8-6-5-7-9-16/h5-14,20-21H,15H2,1-4H3,(H-,26,27,28)/p+1/b19-14-/t20-,21+/m0/s1.
What are the key properties of (Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium?
(Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium has a molecular weight of 426.49 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium is sourced from PubChem (CID 11811960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).