(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid

C18H26N2O5 — CID 70505446

IUPAC(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid
SMILESN[C@@H](CC1CCC(OC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(=O)O
InChIInChI=1S/C18H26N2O5/c19-15(17(22)23)9-12-3-7-14(8-4-12)25-18(24)16(20)10-11-1-5-13(21)6-2-11/h1-2,5-6,12,14-16,21H,3-4,7-10,19-20H2,(H,22,23)/t12?,14?,15-,16-/m0/s1
InChIKeyQNWTWGXZFWOJSA-UAOKOLBASA-N
MW350.42 g/mol
LogP1.17
Rot. Bonds7

About (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid

(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid (PubChem CID 70505446) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid
PubChem CID70505446
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid
SMILESN[C@@H](CC1CCC(OC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(=O)O
InChIInChI=1S/C18H26N2O5/c19-15(17(22)23)9-12-3-7-14(8-4-12)25-18(24)16(20)10-11-1-5-13(21)6-2-11/h1-2,5-6,12,14-16,21H,3-4,7-10,19-20H2,(H,22,23)/t12?,14?,15-,16-/m0/s1
InChIKeyQNWTWGXZFWOJSA-UAOKOLBASA-N
XLogP1.17
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid with MolForge

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Related Compounds

2-amino-3-cyclohexylpropanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 175252899
2-cyclopropylethyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 106202712
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid (CID 70505446) is (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid is N[C@@H](CC1CCC(OC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid?
The InChIKey is QNWTWGXZFWOJSA-UAOKOLBASA-N. The full InChI is InChI=1S/C18H26N2O5/c19-15(17(22)23)9-12-3-7-14(8-4-12)25-18(24)16(20)10-11-1-5-13(21)6-2-11/h1-2,5-6,12,14-16,21H,3-4,7-10,19-20H2,(H,22,23)/t12?,14?,15-,16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid?
(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid has a molecular weight of 350.42 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxycyclohexyl]propanoic acid is sourced from PubChem (CID 70505446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).