(2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid

C23H29NO4 — CID 18609824

IUPAC(2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid
SMILESCc1c(C)c2c(c(C)c1OCc1ccccc1)CC(C[C@H](N)C(=O)O)C(C)O2
InChIInChI=1S/C23H29NO4/c1-13-14(2)22-19(10-18(16(4)28-22)11-20(24)23(25)26)15(3)21(13)27-12-17-8-6-5-7-9-17/h5-9,16,18,20H,10-12,24H2,1-4H3,(H,25,26)/t16?,18?,20-/m0/s1
InChIKeyKSOQJQPNWBSVHF-NLPFYKDJSA-N
MW383.49 g/mol
LogP3.93
Rot. Bonds6

About (2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid

(2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid (PubChem CID 18609824) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid
PubChem CID18609824
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid
SMILESCc1c(C)c2c(c(C)c1OCc1ccccc1)CC(C[C@H](N)C(=O)O)C(C)O2
InChIInChI=1S/C23H29NO4/c1-13-14(2)22-19(10-18(16(4)28-22)11-20(24)23(25)26)15(3)21(13)27-12-17-8-6-5-7-9-17/h5-9,16,18,20H,10-12,24H2,1-4H3,(H,25,26)/t16?,18?,20-/m0/s1
InChIKeyKSOQJQPNWBSVHF-NLPFYKDJSA-N
XLogP3.93
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid (CID 18609824) is (2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid is Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC(C[C@H](N)C(=O)O)C(C)O2.
What is the InChIKey of (2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid?
The InChIKey is KSOQJQPNWBSVHF-NLPFYKDJSA-N. The full InChI is InChI=1S/C23H29NO4/c1-13-14(2)22-19(10-18(16(4)28-22)11-20(24)23(25)26)15(3)21(13)27-12-17-8-6-5-7-9-17/h5-9,16,18,20H,10-12,24H2,1-4H3,(H,25,26)/t16?,18?,20-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid?
(2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid has a molecular weight of 383.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid is sourced from PubChem (CID 18609824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).