(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid

C22H21N5O6 — CID 10225908

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C22H21N5O6/c1-26(2)22(30)33-17-8-6-14(7-9-17)10-19(21(28)29)25-20-18(12-23-13-24-20)15-4-3-5-16(11-15)27(31)32/h3-9,11-13,19H,10H2,1-2H3,(H,28,29)(H,23,24,25)/t19-/m0/s1
InChIKeyYFVWNOBDOYWXQX-IBGZPJMESA-N
MW451.44 g/mol
LogP3.22
Rot. Bonds8

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 10225908) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID10225908
Molecular FormulaC22H21N5O6
Molecular Weight451.44 g/mol
Exact Mass451.15
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C22H21N5O6/c1-26(2)22(30)33-17-8-6-14(7-9-17)10-19(21(28)29)25-20-18(12-23-13-24-20)15-4-3-5-16(11-15)27(31)32/h3-9,11-13,19H,10H2,1-2H3,(H,28,29)(H,23,24,25)/t19-/m0/s1
InChIKeyYFVWNOBDOYWXQX-IBGZPJMESA-N
XLogP3.22
TPSA147.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
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

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid
CID 10179561
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid
CID 10160058
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 10300613
2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22238232
(2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 10438728
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate
CID 18337302
(2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 10050109
(2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid
CID 58718090
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 10280463
4-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 19900994
(2S)-2-(dimethylamino)-3-[4-[(1S)-1-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]propanoic acid
CID 141231525
(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22896438

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid (CID 10225908) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccc([N+](=O)[O-])c2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is YFVWNOBDOYWXQX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5O6/c1-26(2)22(30)33-17-8-6-14(7-9-17)10-19(21(28)29)25-20-18(12-23-13-24-20)15-4-3-5-16(11-15)27(31)32/h3-9,11-13,19H,10H2,1-2H3,(H,28,29)(H,23,24,25)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 451.44 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 10225908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).