N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide

C19H31BN2O5 — CID 168920056

IUPACN-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide
SMILESCCC(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)[C@@H](N)[C@H](OC)Oc1ccccc1
InChIInChI=1S/C19H31BN2O5/c1-7-14(23)22-16(20-26-18(2,3)19(4,5)27-20)15(21)17(24-6)25-13-11-9-8-10-12-13/h8-12,15-17H,7,21H2,1-6H3,(H,22,23)/t15-,16+,17-/m1/s1
InChIKeyAPDNNYJGHKLCAV-IXDOHACOSA-N
MW378.28 g/mol
LogP1.89
Rot. Bonds8

About N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide

N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide (PubChem CID 168920056) has the molecular formula C19H31BN2O5 and a molecular weight of 378.28 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide
PubChem CID168920056
Molecular FormulaC19H31BN2O5
Molecular Weight378.28 g/mol
Exact Mass378.23
IUPAC NameN-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide
SMILESCCC(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)[C@@H](N)[C@H](OC)Oc1ccccc1
InChIInChI=1S/C19H31BN2O5/c1-7-14(23)22-16(20-26-18(2,3)19(4,5)27-20)15(21)17(24-6)25-13-11-9-8-10-12-13/h8-12,15-17H,7,21H2,1-6H3,(H,22,23)/t15-,16+,17-/m1/s1
InChIKeyAPDNNYJGHKLCAV-IXDOHACOSA-N
XLogP1.89
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-methoxy-N-[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide;hydrochloride
CID 168920099
[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid
CID 174049843
(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
CID 168920260
[(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate
CID 162414035
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477859
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492389
methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816355
N-[4-[(2,2-diphenoxyacetyl)amino]phenyl]propanamide
CID 23913160
methyl 2-acetyl-3-oxo-4-phenoxyhexanoate
CID 90756503
propyl 2-methoxy-2-phenoxyacetate
CID 139936534
(3,3-diphenylpropanoylamino) propanoate
CID 174383570

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide?
The IUPAC name of N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide (CID 168920056) is N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide?
The canonical SMILES for N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide is CCC(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)[C@@H](N)[C@H](OC)Oc1ccccc1.
What is the InChIKey of N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide?
The InChIKey is APDNNYJGHKLCAV-IXDOHACOSA-N. The full InChI is InChI=1S/C19H31BN2O5/c1-7-14(23)22-16(20-26-18(2,3)19(4,5)27-20)15(21)17(24-6)25-13-11-9-8-10-12-13/h8-12,15-17H,7,21H2,1-6H3,(H,22,23)/t15-,16+,17-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide?
N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide has a molecular weight of 378.28 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-amino-3-methoxy-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide is sourced from PubChem (CID 168920056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).