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

C17H25N3O6 — CID 11303106

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H25N3O6/c1-9(2)14(17(25)26)20-16(24)13(8-21)19-15(23)12(18)7-10-3-5-11(22)6-4-10/h3-6,9,12-14,21-22H,7-8,18H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t12-,13-,14-/m0/s1
InChIKeyTYFLVOUZHQUBGM-IHRRRGAJSA-N
MW367.40 g/mol
LogP-1.04
Rot. Bonds9

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 11303106) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID11303106
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H25N3O6/c1-9(2)14(17(25)26)20-16(24)13(8-21)19-15(23)12(18)7-10-3-5-11(22)6-4-10/h3-6,9,12-14,21-22H,7-8,18H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t12-,13-,14-/m0/s1
InChIKeyTYFLVOUZHQUBGM-IHRRRGAJSA-N
XLogP-1.04
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (CID 11303106) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is TYFLVOUZHQUBGM-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-9(2)14(17(25)26)20-16(24)13(8-21)19-15(23)12(18)7-10-3-5-11(22)6-4-10/h3-6,9,12-14,21-22H,7-8,18H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 367.40 g/mol, XLogP of -1.04, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11303106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).