methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate

C19H21F2N3O3 — CID 122647383

IUPACmethyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate
SMILESCCN(C(=O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccc(NC(=O)OC)cc1
InChIInChI=1S/C19H21F2N3O3/c1-3-24(16-6-4-15(5-7-16)23-19(26)27-2)18(25)17(22)10-12-8-13(20)11-14(21)9-12/h4-9,11,17H,3,10,22H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyDOXWFSMOBIXNMY-KRWDZBQOSA-N
MW377.39 g/mol
LogP3.07
Rot. Bonds6

About methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate

methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate (PubChem CID 122647383) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate
PubChem CID122647383
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Namemethyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate
SMILESCCN(C(=O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccc(NC(=O)OC)cc1
InChIInChI=1S/C19H21F2N3O3/c1-3-24(16-6-4-15(5-7-16)23-19(26)27-2)18(25)17(22)10-12-8-13(20)11-14(21)9-12/h4-9,11,17H,3,10,22H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyDOXWFSMOBIXNMY-KRWDZBQOSA-N
XLogP3.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-cyclopropyl-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)propanamide
CID 122648496
(2S)-2-amino-N-ethyl-N-(4-fluorophenyl)propanamide;hydrochloride
CID 119271831
methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate
CID 58759908
methyl (2R)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propanoate
CID 124518463
(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)propanamide
CID 134371536
methyl N-[4-[benzyl(ethyl)amino]phenyl]carbamate
CID 112982866
(2S)-2-amino-3-(3,5-difluorophenyl)-N-(2-ethylpyrimidin-5-yl)-N-methylpropanamide
CID 122647565
(2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide
CID 122647442
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate
CID 103831481
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632
icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate
CID 156866425

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate (CID 122647383) is methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate is CCN(C(=O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccc(NC(=O)OC)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate?
The InChIKey is DOXWFSMOBIXNMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-3-24(16-6-4-15(5-7-16)23-19(26)27-2)18(25)17(22)10-12-8-13(20)11-14(21)9-12/h4-9,11,17H,3,10,22H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate?
methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate has a molecular weight of 377.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate is sourced from PubChem (CID 122647383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).