tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C24H32N2O3 — CID 91340107

IUPACtert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@H](O)CNC1CCc2ccccc21
InChIInChI=1S/C24H32N2O3/c1-24(2,3)26(23(28)29)21(15-17-9-5-4-6-10-17)22(27)16-25-20-14-13-18-11-7-8-12-19(18)20/h4-12,20-22,25,27H,13-16H2,1-3H3,(H,28,29)/t20?,21-,22+/m0/s1
InChIKeyOVFQBKWFJHZPNF-JTGIGXABSA-N
MW396.53 g/mol
LogP4.01
Rot. Bonds7

About tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 91340107) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID91340107
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Nametert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@H](O)CNC1CCc2ccccc21
InChIInChI=1S/C24H32N2O3/c1-24(2,3)26(23(28)29)21(15-17-9-5-4-6-10-17)22(27)16-25-20-14-13-18-11-7-8-12-19(18)20/h4-12,20-22,25,27H,13-16H2,1-3H3,(H,28,29)/t20?,21-,22+/m0/s1
InChIKeyOVFQBKWFJHZPNF-JTGIGXABSA-N
XLogP4.01
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360565
tert-butyl-[(2S,3S)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]carbamic acid
CID 69147968
tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69357615
tert-butyl-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid
CID 69422913
tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69358517
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
CID 91256407
methyl 3-(2,3-dihydro-1H-inden-1-ylamino)-2-hydroxy-2-methylpropanoate
CID 113436484
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
[(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 67305398
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57367540

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 91340107) is tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@H](O)CNC1CCc2ccccc21.
What is the InChIKey of tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is OVFQBKWFJHZPNF-JTGIGXABSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-24(2,3)26(23(28)29)21(15-17-9-5-4-6-10-17)22(27)16-25-20-14-13-18-11-7-8-12-19(18)20/h4-12,20-22,25,27H,13-16H2,1-3H3,(H,28,29)/t20?,21-,22+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 396.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 91340107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).