(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate

C17H20N2O4 — CID 7591522

IUPAC(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
SMILESC[C@@H](O)C[NH2+][C@H](CC(=O)Nc1cccc2ccccc12)C(=O)[O-]
InChIInChI=1S/C17H20N2O4/c1-11(20)10-18-15(17(22)23)9-16(21)19-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,11,15,18,20H,9-10H2,1H3,(H,19,21)(H,22,23)/t11-,15-/m1/s1
InChIKeyPDSSVCSVMJQBQL-IAQYHMDHSA-N
MW316.36 g/mol
LogP-0.77
Rot. Bonds7

About (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate

(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate (PubChem CID 7591522) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
PubChem CID7591522
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
SMILESC[C@@H](O)C[NH2+][C@H](CC(=O)Nc1cccc2ccccc12)C(=O)[O-]
InChIInChI=1S/C17H20N2O4/c1-11(20)10-18-15(17(22)23)9-16(21)19-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,11,15,18,20H,9-10H2,1H3,(H,19,21)(H,22,23)/t11-,15-/m1/s1
InChIKeyPDSSVCSVMJQBQL-IAQYHMDHSA-N
XLogP-0.77
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
(2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591511
(2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7592436
(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7591531
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7165983
(2S)-4-(4-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7591159
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
(2S)-4-(naphthalen-1-ylamino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7157999
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
1-(2-hydroxypropyl)-3-naphthalen-1-ylurea
CID 17468556
(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592142
(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-phenylbutanoic acid
CID 851942

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate?
The IUPAC name of (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate (CID 7591522) is (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate is C[C@@H](O)C[NH2+][C@H](CC(=O)Nc1cccc2ccccc12)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate?
The InChIKey is PDSSVCSVMJQBQL-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11(20)10-18-15(17(22)23)9-16(21)19-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,11,15,18,20H,9-10H2,1H3,(H,19,21)(H,22,23)/t11-,15-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate?
(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate has a molecular weight of 316.36 g/mol, XLogP of -0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate is sourced from PubChem (CID 7591522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).