(2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol

C23H32N2O2 — CID 66844733

IUPAC(2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H](N)Cc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C23H32N2O2/c1-4-16-10-11-22-18(12-16)20(14-23(2,3)27-22)25-15-21(26)19(24)13-17-8-6-5-7-9-17/h5-12,19-21,25-26H,4,13-15,24H2,1-3H3/t19-,20-,21+/m0/s1
InChIKeyJHTAUELEHRYIPE-PCCBWWKXSA-N
MW368.52 g/mol
LogP3.37
Rot. Bonds7

About (2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol

(2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol (PubChem CID 66844733) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol
PubChem CID66844733
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name(2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H](N)Cc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C23H32N2O2/c1-4-16-10-11-22-18(12-16)20(14-23(2,3)27-22)25-15-21(26)19(24)13-17-8-6-5-7-9-17/h5-12,19-21,25-26H,4,13-15,24H2,1-3H3/t19-,20-,21+/m0/s1
InChIKeyJHTAUELEHRYIPE-PCCBWWKXSA-N
XLogP3.37
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol
CID 59468644
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
CID 154195489
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 90254746
(4S,5R)-4-benzyl-6-[[(2S,4S)-6-ethyl-2-(methoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl]amino]-5-hydroxyhexanamide
CID 67305294
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]propanamide
CID 16747233
N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide
CID 90254706
N-(6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 82461812
N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 68698233
N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1,2-oxazole-5-carboxamide
CID 90254860
N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide
CID 90254774
4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 66844852
(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 42220642

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol (CID 66844733) is (2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H](N)Cc1ccccc1)CC(C)(C)O2.
What is the InChIKey of (2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol?
The InChIKey is JHTAUELEHRYIPE-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-4-16-10-11-22-18(12-16)20(14-23(2,3)27-22)25-15-21(26)19(24)13-17-8-6-5-7-9-17/h5-12,19-21,25-26H,4,13-15,24H2,1-3H3/t19-,20-,21+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol has a molecular weight of 368.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol is sourced from PubChem (CID 66844733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).