(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid

C29H29F3N4O8 — CID 44784119

IUPAC(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
SMILESNCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N4O6.C2HF3O2/c28-17-25(32)29-23(15-19-7-3-1-4-8-19)26(33)30-24(16-20-9-5-2-6-10-20)27(34)37-18-21-11-13-22(14-12-21)31(35)36;3-2(4,5)1(6)7/h1-14,23-24H,15-18,28H2,(H,29,32)(H,30,33);(H,6,7)
InChIKeyWHWVCBAEGPEOFO-UHFFFAOYSA-N
MW618.57 g/mol
LogP2.68
Rot. Bonds12

About (4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid

(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 44784119) has the molecular formula C29H29F3N4O8 and a molecular weight of 618.57 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID44784119
Molecular FormulaC29H29F3N4O8
Molecular Weight618.57 g/mol
Exact Mass618.19
IUPAC Name(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
SMILESNCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N4O6.C2HF3O2/c28-17-25(32)29-23(15-19-7-3-1-4-8-19)26(33)30-24(16-20-9-5-2-6-10-20)27(34)37-18-21-11-13-22(14-12-21)31(35)36;3-2(4,5)1(6)7/h1-14,23-24H,15-18,28H2,(H,29,32)(H,30,33);(H,6,7)
InChIKeyWHWVCBAEGPEOFO-UHFFFAOYSA-N
XLogP2.68
TPSA190.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.57
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl (3R)-3-[(2-aminoacetyl)amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 16735591
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 71403958
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]carbamate
CID 102317828
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-2-(4-nitroanilino)acetyl]amino]-N,3-diphenylpropanamide
CID 141192192
benzyl 2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate;2,2,2-trifluoroacetic acid
CID 174584239

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid (CID 44784119) is (4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid is NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is WHWVCBAEGPEOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6.C2HF3O2/c28-17-25(32)29-23(15-19-7-3-1-4-8-19)26(33)30-24(16-20-9-5-2-6-10-20)27(34)37-18-21-11-13-22(14-12-21)31(35)36;3-2(4,5)1(6)7/h1-14,23-24H,15-18,28H2,(H,29,32)(H,30,33);(H,6,7).
What are the key properties of (4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 618.57 g/mol, XLogP of 2.68, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44784119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).