2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane

C24H42N4O4 — CID 176962151

IUPAC2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
SMILESCC.CCOCCN(CCCCc1ccc2c(n1)NCCC2)CCC(NC(C)=O)C(=O)O
InChIInChI=1S/C22H36N4O4.C2H6/c1-3-30-16-15-26(14-11-20(22(28)29)24-17(2)27)13-5-4-8-19-10-9-18-7-6-12-23-21(18)25-19;1-2/h9-10,20H,3-8,11-16H2,1-2H3,(H,23,25)(H,24,27)(H,28,29);1-2H3
InChIKeyRSAVVAMSWMNDTP-UHFFFAOYSA-N
MW450.62 g/mol
LogP3.11
Rot. Bonds14

About 2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane

2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane (PubChem CID 176962151) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane.

Molecular Properties

Compound Name2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
PubChem CID176962151
Molecular FormulaC24H42N4O4
Molecular Weight450.62 g/mol
Exact Mass450.32
IUPAC Name2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
SMILESCC.CCOCCN(CCCCc1ccc2c(n1)NCCC2)CCC(NC(C)=O)C(=O)O
InChIInChI=1S/C22H36N4O4.C2H6/c1-3-30-16-15-26(14-11-20(22(28)29)24-17(2)27)13-5-4-8-19-10-9-18-7-6-12-23-21(18)25-19;1-2/h9-10,20H,3-8,11-16H2,1-2H3,(H,23,25)(H,24,27)(H,28,29);1-2H3
InChIKeyRSAVVAMSWMNDTP-UHFFFAOYSA-N
XLogP3.11
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962818
4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane
CID 176962391
methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate
CID 151277281
(2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
CID 139463533
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid
CID 139463522
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463549
4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463603
4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463314
4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 178062199
(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
CID 139467620
4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
CID 156690278
2-(isoquinolin-1-ylamino)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463803

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane?
The IUPAC name of 2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane (CID 176962151) is 2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane.
What is the SMILES notation for 2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane?
The canonical SMILES for 2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane is CC.CCOCCN(CCCCc1ccc2c(n1)NCCC2)CCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane?
The InChIKey is RSAVVAMSWMNDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4.C2H6/c1-3-30-16-15-26(14-11-20(22(28)29)24-17(2)27)13-5-4-8-19-10-9-18-7-6-12-23-21(18)25-19;1-2/h9-10,20H,3-8,11-16H2,1-2H3,(H,23,25)(H,24,27)(H,28,29);1-2H3.
What are the key properties of 2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane?
2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane has a molecular weight of 450.62 g/mol, XLogP of 3.11, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane is sourced from PubChem (CID 176962151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).