(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid

C28H30N2O4 — CID 158673691

IUPAC(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCc2ccc3c(n2)CCCC3)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C28H30N2O4/c31-27(22-8-2-1-3-9-22)30-26(28(32)33)19-20-12-16-24(17-13-20)34-18-6-10-23-15-14-21-7-4-5-11-25(21)29-23/h1-3,8-9,12-17,26H,4-7,10-11,18-19H2,(H,30,31)(H,32,33)/t26-/m0/s1
InChIKeySRDVRQTTYMQWMP-SANMLTNESA-N
MW458.56 g/mol
LogP4.40
Rot. Bonds10

About (2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid

(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 158673691) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
PubChem CID158673691
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCc2ccc3c(n2)CCCC3)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C28H30N2O4/c31-27(22-8-2-1-3-9-22)30-26(28(32)33)19-20-12-16-24(17-13-20)34-18-6-10-23-15-14-21-7-4-5-11-25(21)29-23/h1-3,8-9,12-17,26H,4-7,10-11,18-19H2,(H,30,31)(H,32,33)/t26-/m0/s1
InChIKeySRDVRQTTYMQWMP-SANMLTNESA-N
XLogP4.40
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 157423918
(2S)-2-[(1-methylindazole-6-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid;sulfane
CID 159586372
2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 159471865
(2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 134394611
(2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 158705425
(2R)-2-(1,3-benzoxazole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 153467965
(2S)-2-[(2-methylindazole-5-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid;sulfane
CID 158201261
(2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 134394377
(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25184417
2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride
CID 70105562
2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid
CID 22088811
2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
CID 149465295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid (CID 158673691) is (2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCc2ccc3c(n2)CCCC3)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?
The InChIKey is SRDVRQTTYMQWMP-SANMLTNESA-N. The full InChI is InChI=1S/C28H30N2O4/c31-27(22-8-2-1-3-9-22)30-26(28(32)33)19-20-12-16-24(17-13-20)34-18-6-10-23-15-14-21-7-4-5-11-25(21)29-23/h1-3,8-9,12-17,26H,4-7,10-11,18-19H2,(H,30,31)(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?
(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 158673691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).