tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C19H30N2O3 — CID 69357615

IUPACtert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@H](O)CNCC1CC1
InChIInChI=1S/C19H30N2O3/c1-19(2,3)21(18(23)24)16(11-14-7-5-4-6-8-14)17(22)13-20-12-15-9-10-15/h4-8,15-17,20,22H,9-13H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyQBTBKMWVBFUQAD-DLBZAZTESA-N
MW334.46 g/mol
LogP2.74
Rot. Bonds8

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

tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69357615) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID69357615
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@H](O)CNCC1CC1
InChIInChI=1S/C19H30N2O3/c1-19(2,3)21(18(23)24)16(11-14-7-5-4-6-8-14)17(22)13-20-12-15-9-10-15/h4-8,15-17,20,22H,9-13H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyQBTBKMWVBFUQAD-DLBZAZTESA-N
XLogP2.74
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[(2S,3S)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]carbamic acid
CID 69147968
tert-butyl-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 90782476
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
CID 91256407
tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 91340107
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57365846
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-phenylbutan-2-yl]carbamic acid
CID 66716676
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 77068237
[(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
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methylbutyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360311
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 69357615) is tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@H](O)CNCC1CC1.
What is the InChIKey of tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is QBTBKMWVBFUQAD-DLBZAZTESA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,3)21(18(23)24)16(11-14-7-5-4-6-8-14)17(22)13-20-12-15-9-10-15/h4-8,15-17,20,22H,9-13H2,1-3H3,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 334.46 g/mol, XLogP of 2.74, 8 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-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69357615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).