(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide

C16H24N2O3 — CID 107413259

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide
SMILESCC1CCC(CNC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1
InChIInChI=1S/C16H24N2O3/c1-10-2-3-12(6-10)9-18-16(21)13(17)7-11-4-5-14(19)15(20)8-11/h4-5,8,10,12-13,19-20H,2-3,6-7,9,17H2,1H3,(H,18,21)/t10?,12?,13-/m0/s1
InChIKeyVYSAIEJKHFNDNT-GDKBPFBDSA-N
MW292.38 g/mol
LogP1.52
Rot. Bonds5

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide (PubChem CID 107413259) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide
PubChem CID107413259
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide
SMILESCC1CCC(CNC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1
InChIInChI=1S/C16H24N2O3/c1-10-2-3-12(6-10)9-18-16(21)13(17)7-11-4-5-14(19)15(20)8-11/h4-5,8,10,12-13,19-20H,2-3,6-7,9,17H2,1H3,(H,18,21)/t10?,12?,13-/m0/s1
InChIKeyVYSAIEJKHFNDNT-GDKBPFBDSA-N
XLogP1.52
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61154345
(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 104876669
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 61147960
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
CID 61465060
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(E)-pent-3-enyl]propanamide
CID 104861327
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide (CID 107413259) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide is CC1CCC(CNC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide?
The InChIKey is VYSAIEJKHFNDNT-GDKBPFBDSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10-2-3-12(6-10)9-18-16(21)13(17)7-11-4-5-14(19)15(20)8-11/h4-5,8,10,12-13,19-20H,2-3,6-7,9,17H2,1H3,(H,18,21)/t10?,12?,13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide has a molecular weight of 292.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide is sourced from PubChem (CID 107413259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).