(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid

C17H21F4N3O6 — CID 118276477

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)O
InChIInChI=1S/C17H21F4N3O6/c18-16(19)29-7-11(14(26)24-12(15(27)28)8-30-17(20)21)23-13(25)10(22)6-9-4-2-1-3-5-9/h1-5,10-12,16-17H,6-8,22H2,(H,23,25)(H,24,26)(H,27,28)/t10-,11-,12-/m0/s1
InChIKeyNRDFVMVDSQMPAM-SRVKXCTJSA-N
MW439.36 g/mol
LogP0.09
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid (PubChem CID 118276477) has the molecular formula C17H21F4N3O6 and a molecular weight of 439.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid
PubChem CID118276477
Molecular FormulaC17H21F4N3O6
Molecular Weight439.36 g/mol
Exact Mass439.14
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)O
InChIInChI=1S/C17H21F4N3O6/c18-16(19)29-7-11(14(26)24-12(15(27)28)8-30-17(20)21)23-13(25)10(22)6-9-4-2-1-3-5-9/h1-5,10-12,16-17H,6-8,22H2,(H,23,25)(H,24,26)(H,27,28)/t10-,11-,12-/m0/s1
InChIKeyNRDFVMVDSQMPAM-SRVKXCTJSA-N
XLogP0.09
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoate
CID 118288413
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-4-methylpentanoate
CID 118288421
(2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
CID 144572262
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
CID 90060627
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
CID 118276490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid (CID 118276477) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid?
The InChIKey is NRDFVMVDSQMPAM-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H21F4N3O6/c18-16(19)29-7-11(14(26)24-12(15(27)28)8-30-17(20)21)23-13(25)10(22)6-9-4-2-1-3-5-9/h1-5,10-12,16-17H,6-8,22H2,(H,23,25)(H,24,26)(H,27,28)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid has a molecular weight of 439.36 g/mol, XLogP of 0.09, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoic acid is sourced from PubChem (CID 118276477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).