tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate

C24H30ClN3O4 — CID 126694551

IUPACtert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESC=C(N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C)(C)C)C(N)CC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C24H30ClN3O4/c1-14(19(26)13-22(30)18-10-7-16(25)12-20(18)27)28-21(23(31)32-24(2,3)4)11-15-5-8-17(29)9-6-15/h5-10,12,19,21,28-29H,1,11,13,26-27H2,2-4H3/t19?,21-/m0/s1
InChIKeyBTVICXAYYYELIO-QWAKEFERSA-N
MW459.97 g/mol
LogP3.58
Rot. Bonds9

About tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate

tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 126694551) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID126694551
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Nametert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESC=C(N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C)(C)C)C(N)CC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C24H30ClN3O4/c1-14(19(26)13-22(30)18-10-7-16(25)12-20(18)27)28-21(23(31)32-24(2,3)4)11-15-5-8-17(29)9-6-15/h5-10,12,19,21,28-29H,1,11,13,26-27H2,2-4H3/t19?,21-/m0/s1
InChIKeyBTVICXAYYYELIO-QWAKEFERSA-N
XLogP3.58
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane
CID 145273558
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10892684
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
(2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4231441
propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673392
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 126673148
octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673188
tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate
CID 123427094
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135078437
methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate
CID 100959148

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate (CID 126694551) is tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate is C=C(N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C)(C)C)C(N)CC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is BTVICXAYYYELIO-QWAKEFERSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-14(19(26)13-22(30)18-10-7-16(25)12-20(18)27)28-21(23(31)32-24(2,3)4)11-15-5-8-17(29)9-6-15/h5-10,12,19,21,28-29H,1,11,13,26-27H2,2-4H3/t19?,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate?
tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 459.97 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 126694551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).