(2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide

C18H27NO4 — CID 174483700

IUPAC(2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C1C(O)CCC1O
InChIInChI=1S/C18H27NO4/c1-11(2)17(22)18(23)19-13(10-12-6-4-3-5-7-12)16-14(20)8-9-15(16)21/h3-7,11,13-17,20-22H,8-10H2,1-2H3,(H,19,23)/t13-,14?,15?,16?,17-/m0/s1
InChIKeyOMMHVVRUXCGEKN-VGGKZCFMSA-N
MW321.42 g/mol
LogP0.86
Rot. Bonds6

About (2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide (PubChem CID 174483700) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide
PubChem CID174483700
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C1C(O)CCC1O
InChIInChI=1S/C18H27NO4/c1-11(2)17(22)18(23)19-13(10-12-6-4-3-5-7-12)16-14(20)8-9-15(16)21/h3-7,11,13-17,20-22H,8-10H2,1-2H3,(H,19,23)/t13-,14?,15?,16?,17-/m0/s1
InChIKeyOMMHVVRUXCGEKN-VGGKZCFMSA-N
XLogP0.86
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-phenylpropanamide
CID 174483695
(2S)-N-[(1S)-1-(1,3-dioxolan-2-yl)-3-phenylpropyl]-2-hydroxy-3-methylbutanamide
CID 68521140
N-[(1S)-2-(2-chlorophenyl)-1-[(2S,5S)-2,5-dihydroxycyclopentyl]ethyl]-2-hydroxy-4-methylpentanamide
CID 141079087
(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 167012092
2-amino-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide;hydrochloride
CID 146222527
N-[1-[(1-cyclopropyl-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110014691
N-(1-cyclopentyl-2-phenylethyl)-2-methyl-3-methylsulfanylpropanamide
CID 86902888
(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide
CID 155326285
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
N-[1-[(1-cyclopentyl-2-phenylethyl)amino]-1-oxopropan-2-yl]benzamide
CID 86945414
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide;dihydrochloride
CID 66644720
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide (CID 174483700) is (2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C1C(O)CCC1O.
What is the InChIKey of (2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide?
The InChIKey is OMMHVVRUXCGEKN-VGGKZCFMSA-N. The full InChI is InChI=1S/C18H27NO4/c1-11(2)17(22)18(23)19-13(10-12-6-4-3-5-7-12)16-14(20)8-9-15(16)21/h3-7,11,13-17,20-22H,8-10H2,1-2H3,(H,19,23)/t13-,14?,15?,16?,17-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide?
(2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide has a molecular weight of 321.42 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 174483700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).