tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate

C27H33N3O4 — CID 101025868

IUPACtert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)[C@@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C27H33N3O4/c1-27(2,3)34-23(31)14-13-22(30-26(32)33-17-18-9-5-4-6-10-18)25-24-20(15-16-28-25)19-11-7-8-12-21(19)29-24/h4-12,22,25,28-29H,13-17H2,1-3H3,(H,30,32)/t22-,25-/m0/s1
InChIKeyBUMDNCCUXVEQDL-DHLKQENFSA-N
MW463.58 g/mol
LogP4.77
Rot. Bonds7

About tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate

tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate (PubChem CID 101025868) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate
PubChem CID101025868
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nametert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)[C@@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C27H33N3O4/c1-27(2,3)34-23(31)14-13-22(30-26(32)33-17-18-9-5-4-6-10-18)25-24-20(15-16-28-25)19-11-7-8-12-21(19)29-24/h4-12,22,25,28-29H,13-17H2,1-3H3,(H,30,32)/t22-,25-/m0/s1
InChIKeyBUMDNCCUXVEQDL-DHLKQENFSA-N
XLogP4.77
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 135013320
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
CID 71275672

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate?
The IUPAC name of tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate (CID 101025868) is tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate.
What is the SMILES notation for tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate?
The canonical SMILES for tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)[C@@H]1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate?
The InChIKey is BUMDNCCUXVEQDL-DHLKQENFSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-27(2,3)34-23(31)14-13-22(30-26(32)33-17-18-9-5-4-6-10-18)25-24-20(15-16-28-25)19-11-7-8-12-21(19)29-24/h4-12,22,25,28-29H,13-17H2,1-3H3,(H,30,32)/t22-,25-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate?
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate has a molecular weight of 463.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate is sourced from PubChem (CID 101025868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).