(2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid

C19H22N4O7 — CID 7100576

IUPAC(2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](Nc1nc(N[C@H](Cc2ccc(O)cc2)C(=O)O)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C19H22N4O7/c1-10(2)16(19(27)28)22-17-14(23(29)30)7-8-15(21-17)20-13(18(25)26)9-11-3-5-12(24)6-4-11/h3-8,10,13,16,24H,9H2,1-2H3,(H,25,26)(H,27,28)(H2,20,21,22)/t13-,16-/m1/s1
InChIKeyHQDRVMYJPUDNJF-CZUORRHYSA-N
MW418.41 g/mol
LogP2.32
Rot. Bonds10

About (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid

(2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid (PubChem CID 7100576) has the molecular formula C19H22N4O7 and a molecular weight of 418.41 g/mol. Its IUPAC name is (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid
PubChem CID7100576
Molecular FormulaC19H22N4O7
Molecular Weight418.41 g/mol
Exact Mass418.15
IUPAC Name(2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](Nc1nc(N[C@H](Cc2ccc(O)cc2)C(=O)O)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C19H22N4O7/c1-10(2)16(19(27)28)22-17-14(23(29)30)7-8-15(21-17)20-13(18(25)26)9-11-3-5-12(24)6-4-11/h3-8,10,13,16,24H,9H2,1-2H3,(H,25,26)(H,27,28)(H2,20,21,22)/t13-,16-/m1/s1
InChIKeyHQDRVMYJPUDNJF-CZUORRHYSA-N
XLogP2.32
TPSA174.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.32
H-Bond Donors ≤ 55
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'}

Analyze (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butanamide
CID 106347453
(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid
CID 146170366
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 68580617
6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 106345803
(2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 71354293
(2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
CID 120964347
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanoic acid
CID 113286704
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
N-ethyl-2-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]propanamide
CID 80898006
2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methoxybutanoic acid
CID 79827232
2-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 114176414
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid (CID 7100576) is (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](Nc1nc(N[C@H](Cc2ccc(O)cc2)C(=O)O)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid?
The InChIKey is HQDRVMYJPUDNJF-CZUORRHYSA-N. The full InChI is InChI=1S/C19H22N4O7/c1-10(2)16(19(27)28)22-17-14(23(29)30)7-8-15(21-17)20-13(18(25)26)9-11-3-5-12(24)6-4-11/h3-8,10,13,16,24H,9H2,1-2H3,(H,25,26)(H,27,28)(H2,20,21,22)/t13-,16-/m1/s1.
What are the key properties of (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid?
(2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid has a molecular weight of 418.41 g/mol, XLogP of 2.32, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 7100576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).