(2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C19H27F3N4O7 — CID 91301215

IUPAC(2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)[C@H](CCN)NC(=O)C(F)(F)F.N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O4.C7H11F3N2O3/c13-10(11(15)16)6-7-14-12(17)18-8-9-4-2-1-3-5-9;1-15-5(13)4(2-3-11)12-6(14)7(8,9)10/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16);4H,2-3,11H2,1H3,(H,12,14)/t10-;4-/m00/s1
InChIKeyYZCRUEWTWSIVJR-YBVIJTQESA-N
MW480.44 g/mol
LogP0.27
Rot. Bonds10

About (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate

(2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 91301215) has the molecular formula C19H27F3N4O7 and a molecular weight of 480.44 g/mol. Its IUPAC name is (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Name(2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID91301215
Molecular FormulaC19H27F3N4O7
Molecular Weight480.44 g/mol
Exact Mass480.18
IUPAC Name(2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)[C@H](CCN)NC(=O)C(F)(F)F.N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O4.C7H11F3N2O3/c13-10(11(15)16)6-7-14-12(17)18-8-9-4-2-1-3-5-9;1-15-5(13)4(2-3-11)12-6(14)7(8,9)10/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16);4H,2-3,11H2,1H3,(H,12,14)/t10-;4-/m00/s1
InChIKeyYZCRUEWTWSIVJR-YBVIJTQESA-N
XLogP0.27
TPSA183.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 18639965
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 101150534
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 91301215) is (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate is COC(=O)[C@H](CCN)NC(=O)C(F)(F)F.N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is YZCRUEWTWSIVJR-YBVIJTQESA-N. The full InChI is InChI=1S/C12H16N2O4.C7H11F3N2O3/c13-10(11(15)16)6-7-14-12(17)18-8-9-4-2-1-3-5-9;1-15-5(13)4(2-3-11)12-6(14)7(8,9)10/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16);4H,2-3,11H2,1H3,(H,12,14)/t10-;4-/m00/s1.
What are the key properties of (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
(2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 480.44 g/mol, XLogP of 0.27, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 91301215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).