(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid

C21H26N2O6 — CID 70255832

IUPAC(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)CN(CC(O)C(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C21H26N2O6/c1-13(2)11-23(12-18(24)20(27)28)21(29)22-17(19(25)26)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,13,17-18,24H,10-12H2,1-2H3,(H,22,29)(H,25,26)(H,27,28)/t17-,18?/m0/s1
InChIKeyUOJKOYVPHFAXMP-ZENAZSQFSA-N
MW402.45 g/mol
LogP1.95
Rot. Bonds9

About (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid

(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid (PubChem CID 70255832) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
PubChem CID70255832
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)CN(CC(O)C(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C21H26N2O6/c1-13(2)11-23(12-18(24)20(27)28)21(29)22-17(19(25)26)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,13,17-18,24H,10-12H2,1-2H3,(H,22,29)(H,25,26)(H,27,28)/t17-,18?/m0/s1
InChIKeyUOJKOYVPHFAXMP-ZENAZSQFSA-N
XLogP1.95
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.95
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]-4-phenylbutanoic acid
CID 70259763
benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
CID 142664234
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 70259214
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 70258202
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 70259809
3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 70258122
(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259828
(2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 70258193
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70255847
1,1-bis(2-methylpropyl)-3-naphthalen-1-ylurea
CID 19835720

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid (CID 70255832) is (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid is CC(C)CN(CC(O)C(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is UOJKOYVPHFAXMP-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-13(2)11-23(12-18(24)20(27)28)21(29)22-17(19(25)26)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,13,17-18,24H,10-12H2,1-2H3,(H,22,29)(H,25,26)(H,27,28)/t17-,18?/m0/s1.
What are the key properties of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid?
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 402.45 g/mol, XLogP of 1.95, 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-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 70255832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).