(2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid

C25H25N3O6 — CID 143591535

IUPAC(2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(O)cccc1O
InChIInChI=1S/C25H25N3O6/c29-20-4-1-5-21(30)22(20)24(31)28-19(25(32)33)13-15-6-10-18(11-7-15)34-14-17-9-8-16-3-2-12-26-23(16)27-17/h1,4-11,19,29-30H,2-3,12-14H2,(H,26,27)(H,28,31)(H,32,33)/t19-/m0/s1
InChIKeyLFTSTPIQEAYRJX-IBGZPJMESA-N
MW463.49 g/mol
LogP2.86
Rot. Bonds8

About (2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid

(2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 143591535) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid
PubChem CID143591535
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name(2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(O)cccc1O
InChIInChI=1S/C25H25N3O6/c29-20-4-1-5-21(30)22(20)24(31)28-19(25(32)33)13-15-6-10-18(11-7-15)34-14-17-9-8-16-3-2-12-26-23(16)27-17/h1,4-11,19,29-30H,2-3,12-14H2,(H,26,27)(H,28,31)(H,32,33)/t19-/m0/s1
InChIKeyLFTSTPIQEAYRJX-IBGZPJMESA-N
XLogP2.86
TPSA141.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 59665465
(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
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
CID 68975180
(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-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 70694228
2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid
CID 134498492
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
CID 59665307
(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 158673691
3-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]cyclopropyl]propanoic acid
CID 22347498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid (CID 143591535) is (2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(O)cccc1O.
What is the InChIKey of (2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is LFTSTPIQEAYRJX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N3O6/c29-20-4-1-5-21(30)22(20)24(31)28-19(25(32)33)13-15-6-10-18(11-7-15)34-14-17-9-8-16-3-2-12-26-23(16)27-17/h1,4-11,19,29-30H,2-3,12-14H2,(H,26,27)(H,28,31)(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid?
(2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 463.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 143591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).