methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate

C21H31FN2O6 — CID 130293061

IUPACmethyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCc1ccc(OC)c(F)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN2O6/c1-13(19(26)29-7)23-18(25)16(24(5)20(27)30-21(2,3)4)10-8-14-9-11-17(28-6)15(22)12-14/h9,11-13,16H,8,10H2,1-7H3,(H,23,25)/t13-,16-/m0/s1
InChIKeyJMDUAWIOSVOBRE-BBRMVZONSA-N
MW426.49 g/mol
LogP2.68
Rot. Bonds8

About methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate (PubChem CID 130293061) has the molecular formula C21H31FN2O6 and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate
PubChem CID130293061
Molecular FormulaC21H31FN2O6
Molecular Weight426.49 g/mol
Exact Mass426.22
IUPAC Namemethyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCc1ccc(OC)c(F)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN2O6/c1-13(19(26)29-7)23-18(25)16(24(5)20(27)30-21(2,3)4)10-8-14-9-11-17(28-6)15(22)12-14/h9,11-13,16H,8,10H2,1-7H3,(H,23,25)/t13-,16-/m0/s1
InChIKeyJMDUAWIOSVOBRE-BBRMVZONSA-N
XLogP2.68
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
CID 54267401
(2R)-2-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318455
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide
CID 120500446
(3S)-3-amino-5-(3-fluoro-4-methoxyphenyl)-N-hydroxypentanamide
CID 139978521
4-(3-fluoro-4-methoxyphenyl)-N-propan-2-ylbutan-2-amine
CID 112518328
2-[(3-fluoro-4-methoxyphenyl)methylamino]-3,3-dimethylbutanamide
CID 119127723
ethyl 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]propanoate
CID 47368271
tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 103522391
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 8681047
1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775669
tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate
CID 95302636

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate (CID 130293061) is methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCc1ccc(OC)c(F)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate?
The InChIKey is JMDUAWIOSVOBRE-BBRMVZONSA-N. The full InChI is InChI=1S/C21H31FN2O6/c1-13(19(26)29-7)23-18(25)16(24(5)20(27)30-21(2,3)4)10-8-14-9-11-17(28-6)15(22)12-14/h9,11-13,16H,8,10H2,1-7H3,(H,23,25)/t13-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate has a molecular weight of 426.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate is sourced from PubChem (CID 130293061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).