(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide

C15H22N2O3 — CID 61369463

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide
SMILESCC1(NC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CCCC1
InChIInChI=1S/C15H22N2O3/c1-15(6-2-3-7-15)17-14(20)11(16)8-10-4-5-12(18)13(19)9-10/h4-5,9,11,18-19H,2-3,6-8,16H2,1H3,(H,17,20)/t11-/m0/s1
InChIKeyMCIYUAUNNHAONS-NSHDSACASA-N
MW278.35 g/mol
LogP1.42
Rot. Bonds4

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide (PubChem CID 61369463) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide
PubChem CID61369463
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide
SMILESCC1(NC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CCCC1
InChIInChI=1S/C15H22N2O3/c1-15(6-2-3-7-15)17-14(20)11(16)8-10-4-5-12(18)13(19)9-10/h4-5,9,11,18-19H,2-3,6-8,16H2,1H3,(H,17,20)/t11-/m0/s1
InChIKeyMCIYUAUNNHAONS-NSHDSACASA-N
XLogP1.42
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide (CID 61369463) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide is CC1(NC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CCCC1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide?
The InChIKey is MCIYUAUNNHAONS-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(6-2-3-7-15)17-14(20)11(16)8-10-4-5-12(18)13(19)9-10/h4-5,9,11,18-19H,2-3,6-8,16H2,1H3,(H,17,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide has a molecular weight of 278.35 g/mol, XLogP of 1.42, 4 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-(1-methylcyclopentyl)propanamide is sourced from PubChem (CID 61369463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).