(2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate

C31H39N3O6S — CID 59054845

IUPAC(2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate
SMILESCCO[C@@H](Cc1ccc(OCCN2c3ccccc3Sc3ccccc32)cc1)C([O-])O[NH2+]CCCCC(N)C(=O)O
InChIInChI=1S/C31H38N3O6S/c1-2-38-27(31(37)40-33-18-8-7-9-24(32)30(35)36)21-22-14-16-23(17-15-22)39-20-19-34-25-10-3-5-12-28(25)41-29-13-6-4-11-26(29)34/h3-6,10-17,24,27,31,33H,2,7-9,18-21,32H2,1H3,(H,35,36)/q-1/p+1/t24?,27-,31?/m0/s1
InChIKeyJOJGYUMERDCLCF-FYKVLBHHSA-O
MW581.74 g/mol
LogP3.08
Rot. Bonds17

About (2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate

(2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate (PubChem CID 59054845) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is (2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate.

Molecular Properties

Compound Name(2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate
PubChem CID59054845
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name(2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate
SMILESCCO[C@@H](Cc1ccc(OCCN2c3ccccc3Sc3ccccc32)cc1)C([O-])O[NH2+]CCCCC(N)C(=O)O
InChIInChI=1S/C31H38N3O6S/c1-2-38-27(31(37)40-33-18-8-7-9-24(32)30(35)36)21-22-14-16-23(17-15-22)39-20-19-34-25-10-3-5-12-28(25)41-29-13-6-4-11-26(29)34/h3-6,10-17,24,27,31,33H,2,7-9,18-21,32H2,1H3,(H,35,36)/q-1/p+1/t24?,27-,31?/m0/s1
InChIKeyJOJGYUMERDCLCF-FYKVLBHHSA-O
XLogP3.08
TPSA133.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid
CID 142159585
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid
CID 23445762
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 11223055
4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one
CID 21036293
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine
CID 70118087
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22593921
3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
CID 18172360
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid
CID 10256494
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate?
The IUPAC name of (2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate (CID 59054845) is (2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate.
What is the SMILES notation for (2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate?
The canonical SMILES for (2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate is CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Sc3ccccc32)cc1)C([O-])O[NH2+]CCCCC(N)C(=O)O.
What is the InChIKey of (2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate?
The InChIKey is JOJGYUMERDCLCF-FYKVLBHHSA-O. The full InChI is InChI=1S/C31H38N3O6S/c1-2-38-27(31(37)40-33-18-8-7-9-24(32)30(35)36)21-22-14-16-23(17-15-22)39-20-19-34-25-10-3-5-12-28(25)41-29-13-6-4-11-26(29)34/h3-6,10-17,24,27,31,33H,2,7-9,18-21,32H2,1H3,(H,35,36)/q-1/p+1/t24?,27-,31?/m0/s1.
What are the key properties of (2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate?
(2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate has a molecular weight of 581.74 g/mol, XLogP of 3.08, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate is sourced from PubChem (CID 59054845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).