(2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide

C19H21BrN2O2 — CID 124863977

IUPAC(2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide
SMILESC[C@H](C(=O)N[C@H]1CCOc2ccc(Br)cc21)[C@@H](N)c1ccccc1
InChIInChI=1S/C19H21BrN2O2/c1-12(18(21)13-5-3-2-4-6-13)19(23)22-16-9-10-24-17-8-7-14(20)11-15(16)17/h2-8,11-12,16,18H,9-10,21H2,1H3,(H,22,23)/t12-,16-,18+/m0/s1
InChIKeyVJRPGDPJUMMSRM-ULFGMLNVSA-N
MW389.29 g/mol
LogP3.72
Rot. Bonds4

About (2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide

(2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide (PubChem CID 124863977) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is (2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide
PubChem CID124863977
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name(2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide
SMILESC[C@H](C(=O)N[C@H]1CCOc2ccc(Br)cc21)[C@@H](N)c1ccccc1
InChIInChI=1S/C19H21BrN2O2/c1-12(18(21)13-5-3-2-4-6-13)19(23)22-16-9-10-24-17-8-7-14(20)11-15(16)17/h2-8,11-12,16,18H,9-10,21H2,1H3,(H,22,23)/t12-,16-,18+/m0/s1
InChIKeyVJRPGDPJUMMSRM-ULFGMLNVSA-N
XLogP3.72
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-phenylpropanamide
CID 119042645
3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 119761013
(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94488724
(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605
(2R)-2-amino-N-(3,4-dihydro-2H-chromen-4-yl)-2-phenylacetamide
CID 61180627
N-[6-[amino(phenyl)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 82174588
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
CID 167888581
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119322941
(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
2-amino-2-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide;hydrochloride
CID 119310398

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide?
The IUPAC name of (2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide (CID 124863977) is (2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide?
The canonical SMILES for (2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide is C[C@H](C(=O)N[C@H]1CCOc2ccc(Br)cc21)[C@@H](N)c1ccccc1.
What is the InChIKey of (2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide?
The InChIKey is VJRPGDPJUMMSRM-ULFGMLNVSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-12(18(21)13-5-3-2-4-6-13)19(23)22-16-9-10-24-17-8-7-14(20)11-15(16)17/h2-8,11-12,16,18H,9-10,21H2,1H3,(H,22,23)/t12-,16-,18+/m0/s1.
What are the key properties of (2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide?
(2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide has a molecular weight of 389.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide is sourced from PubChem (CID 124863977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).