acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid

C22H38N4O5 — CID 175081539

IUPACacetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid
SMILESCC(=O)O.COC(C)CC(CCCNCCC(N)C(=O)O)c1ccc2c(n1)NCCC2
InChIInChI=1S/C20H34N4O3.C2H4O2/c1-14(27-2)13-16(6-3-10-22-12-9-17(21)20(25)26)18-8-7-15-5-4-11-23-19(15)24-18;1-2(3)4/h7-8,14,16-17,22H,3-6,9-13,21H2,1-2H3,(H,23,24)(H,25,26);1H3,(H,3,4)
InChIKeyAIEAXGFKTQKQFX-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.21
Rot. Bonds12

About acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid

acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid (PubChem CID 175081539) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid.

Molecular Properties

Compound Nameacetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid
PubChem CID175081539
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Nameacetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid
SMILESCC(=O)O.COC(C)CC(CCCNCCC(N)C(=O)O)c1ccc2c(n1)NCCC2
InChIInChI=1S/C20H34N4O3.C2H4O2/c1-14(27-2)13-16(6-3-10-22-12-9-17(21)20(25)26)18-8-7-15-5-4-11-23-19(15)24-18;1-2(3)4/h7-8,14,16-17,22H,3-6,9-13,21H2,1-2H3,(H,23,24)(H,25,26);1H3,(H,3,4)
InChIKeyAIEAXGFKTQKQFX-UHFFFAOYSA-N
XLogP2.21
TPSA146.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid
CID 124639157
benzyl N-[(3S)-5-amino-5-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]carbamate
CID 175414508
2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]propanoic acid
CID 134500999
7-propan-2-yl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine
CID 157406888
(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463810
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463789
(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
CID 139481324
4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 139463613
4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
CID 139463466
(2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463996
fluoro 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoate
CID 142419000
3-amino-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-2-ol
CID 171832938

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid?
The IUPAC name of acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid (CID 175081539) is acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid.
What is the SMILES notation for acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid?
The canonical SMILES for acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid is CC(=O)O.COC(C)CC(CCCNCCC(N)C(=O)O)c1ccc2c(n1)NCCC2.
What is the InChIKey of acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid?
The InChIKey is AIEAXGFKTQKQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.C2H4O2/c1-14(27-2)13-16(6-3-10-22-12-9-17(21)20(25)26)18-8-7-15-5-4-11-23-19(15)24-18;1-2(3)4/h7-8,14,16-17,22H,3-6,9-13,21H2,1-2H3,(H,23,24)(H,25,26);1H3,(H,3,4).
What are the key properties of acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid?
acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid has a molecular weight of 438.57 g/mol, XLogP of 2.21, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-4-[[6-methoxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]amino]butanoic acid is sourced from PubChem (CID 175081539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).