(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid

C17H23FN2O6 — CID 70259214

IUPAC(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESCC(C)CN(CC(O)C(=O)O)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C17H23FN2O6/c1-10(2)8-20(9-14(21)16(24)25)17(26)19-13(15(22)23)7-11-4-3-5-12(18)6-11/h3-6,10,13-14,21H,7-9H2,1-2H3,(H,19,26)(H,22,23)(H,24,25)/t13-,14?/m0/s1
InChIKeyZWTVPQFBRQOTFB-LSLKUGRBSA-N
MW370.38 g/mol
LogP0.93
Rot. Bonds9

About (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid

(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 70259214) has the molecular formula C17H23FN2O6 and a molecular weight of 370.38 g/mol. Its IUPAC name is (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID70259214
Molecular FormulaC17H23FN2O6
Molecular Weight370.38 g/mol
Exact Mass370.15
IUPAC Name(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESCC(C)CN(CC(O)C(=O)O)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C17H23FN2O6/c1-10(2)8-20(9-14(21)16(24)25)17(26)19-13(15(22)23)7-11-4-3-5-12(18)6-11/h3-6,10,13-14,21H,7-9H2,1-2H3,(H,19,26)(H,22,23)(H,24,25)/t13-,14?/m0/s1
InChIKeyZWTVPQFBRQOTFB-LSLKUGRBSA-N
XLogP0.93
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 70259809
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259763
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
CID 70258797
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190319
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid (CID 70259214) is (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid is CC(C)CN(CC(O)C(=O)O)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is ZWTVPQFBRQOTFB-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H23FN2O6/c1-10(2)8-20(9-14(21)16(24)25)17(26)19-13(15(22)23)7-11-4-3-5-12(18)6-11/h3-6,10,13-14,21H,7-9H2,1-2H3,(H,19,26)(H,22,23)(H,24,25)/t13-,14?/m0/s1.
What are the key properties of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid?
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 370.38 g/mol, XLogP of 0.93, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 70259214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).