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

C17H18N2O4 — CID 15516230

IUPAC(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C17H18N2O4/c18-14(10-11-6-8-13(20)9-7-11)16(21)19-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,20H,10,18H2,(H,19,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyBTMVTZLCTFHEAN-GJZGRUSLSA-N
MW314.34 g/mol
LogP1.20
Rot. Bonds6

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

(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid (PubChem CID 15516230) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid
PubChem CID15516230
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C17H18N2O4/c18-14(10-11-6-8-13(20)9-7-11)16(21)19-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,20H,10,18H2,(H,19,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyBTMVTZLCTFHEAN-GJZGRUSLSA-N
XLogP1.20
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Endomorphin 2
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Damgo
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Enkephalin, Ser(2), Leu(5), Thr(6)-
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Bibp 3226
CID 5311023
Morphiceptin
CID 119303
Ethylenediaminedi-o-hydroxyphenylacetic acid
CID 14432
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CID 25075996
L-Alanyl-L-tyrosine
CID 92946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid (CID 15516230) is (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid?
The InChIKey is BTMVTZLCTFHEAN-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H18N2O4/c18-14(10-11-6-8-13(20)9-7-11)16(21)19-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,20H,10,18H2,(H,19,21)(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid?
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid has a molecular weight of 314.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 15516230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).