(2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide

C18H26N2O3 — CID 146094021

IUPAC(2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide
SMILESC[C@@H](NC1CCCC1)[C@H](O)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C18H26N2O3/c1-12(19-13-6-2-3-7-13)17(21)18(22)20-15-10-11-23-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,15,17,19,21H,2-3,6-7,10-11H2,1H3,(H,20,22)/t12-,15?,17+/m1/s1
InChIKeyWGYUBIBPWQTUQL-NJUQUFIOSA-N
MW318.42 g/mol
LogP1.91
Rot. Bonds5

About (2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide

(2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide (PubChem CID 146094021) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide
PubChem CID146094021
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide
SMILESC[C@@H](NC1CCCC1)[C@H](O)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C18H26N2O3/c1-12(19-13-6-2-3-7-13)17(21)18(22)20-15-10-11-23-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,15,17,19,21H,2-3,6-7,10-11H2,1H3,(H,20,22)/t12-,15?,17+/m1/s1
InChIKeyWGYUBIBPWQTUQL-NJUQUFIOSA-N
XLogP1.91
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300423
(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94025535
2-[cyclohexylmethyl(methyl)amino]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
CID 112814762
2-acetamido-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 18115199
2-(azetidin-3-yl)-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
CID 116675622
N-(3,4-dihydro-2H-chromen-4-yl)-2-pyrazol-1-ylpropanamide
CID 47156481
2-carbamothioyl-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 62365398
3-(cyclohexylmethylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxypropanamide
CID 146076984
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propanamide
CID 100840996
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide?
The IUPAC name of (2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide (CID 146094021) is (2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide?
The canonical SMILES for (2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide is C[C@@H](NC1CCCC1)[C@H](O)C(=O)NC1CCOc2ccccc21.
What is the InChIKey of (2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide?
The InChIKey is WGYUBIBPWQTUQL-NJUQUFIOSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12(19-13-6-2-3-7-13)17(21)18(22)20-15-10-11-23-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,15,17,19,21H,2-3,6-7,10-11H2,1H3,(H,20,22)/t12-,15?,17+/m1/s1.
What are the key properties of (2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide?
(2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide has a molecular weight of 318.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(cyclopentylamino)-N-(3,4-dihydro-2H-chromen-4-yl)-2-hydroxybutanamide is sourced from PubChem (CID 146094021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).