3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid

C21H25N5O6 — CID 18518066

IUPAC3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H25N5O6/c1-14-8-10-23-18(11-14)22-9-2-3-19(27)24-13-20(28)25-17(12-21(29)30)15-4-6-16(7-5-15)26(31)32/h4-8,10-11,17H,2-3,9,12-13H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,29,30)
InChIKeyRMWPANFPMFXYMJ-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.94
Rot. Bonds12

About 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid

3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 18518066) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
PubChem CID18518066
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H25N5O6/c1-14-8-10-23-18(11-14)22-9-2-3-19(27)24-13-20(28)25-17(12-21(29)30)15-4-6-16(7-5-15)26(31)32/h4-8,10-11,17H,2-3,9,12-13H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,29,30)
InChIKeyRMWPANFPMFXYMJ-UHFFFAOYSA-N
XLogP1.94
TPSA163.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate
CID 70010998
sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 173243725
3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 18518068
(3S)-3-[4-(6-methylnaphthalen-2-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 161122198
CID 70012491
CID 70012491
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 70012355
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
(3S)-3-[4-(4-carbamoylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 170710602
sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
CID 173243035

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid (CID 18518066) is 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is RMWPANFPMFXYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-14-8-10-23-18(11-14)22-9-2-3-19(27)24-13-20(28)25-17(12-21(29)30)15-4-6-16(7-5-15)26(31)32/h4-8,10-11,17H,2-3,9,12-13H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,29,30).
What are the key properties of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid?
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 443.46 g/mol, XLogP of 1.94, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 18518066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).