(2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid

C21H27ClN4O4S2 — CID 54051314

IUPAC(2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)COc1nc(-c2ccccc2Cl)ccc1NCC(N)CS)C(=O)O
InChIInChI=1S/C21H27ClN4O4S2/c1-32-9-8-18(21(28)29)25-19(27)11-30-20-17(24-10-13(23)12-31)7-6-16(26-20)14-4-2-3-5-15(14)22/h2-7,13,18,24,31H,8-12,23H2,1H3,(H,25,27)(H,28,29)/t13?,18-/m0/s1
InChIKeyLTBHSEGAWBONLD-UWBLVGDVSA-N
MW499.06 g/mol
LogP2.77
Rot. Bonds13

About (2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 54051314) has the molecular formula C21H27ClN4O4S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID54051314
Molecular FormulaC21H27ClN4O4S2
Molecular Weight499.06 g/mol
Exact Mass498.12
IUPAC Name(2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)COc1nc(-c2ccccc2Cl)ccc1NCC(N)CS)C(=O)O
InChIInChI=1S/C21H27ClN4O4S2/c1-32-9-8-18(21(28)29)25-19(27)11-30-20-17(24-10-13(23)12-31)7-6-16(26-20)14-4-2-3-5-15(14)22/h2-7,13,18,24,31H,8-12,23H2,1H3,(H,25,27)(H,28,29)/t13?,18-/m0/s1
InChIKeyLTBHSEGAWBONLD-UWBLVGDVSA-N
XLogP2.77
TPSA126.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 74586473
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 85067590
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 56664851
(2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133124949
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 54051314) is (2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)COc1nc(-c2ccccc2Cl)ccc1NCC(N)CS)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LTBHSEGAWBONLD-UWBLVGDVSA-N. The full InChI is InChI=1S/C21H27ClN4O4S2/c1-32-9-8-18(21(28)29)25-19(27)11-30-20-17(24-10-13(23)12-31)7-6-16(26-20)14-4-2-3-5-15(14)22/h2-7,13,18,24,31H,8-12,23H2,1H3,(H,25,27)(H,28,29)/t13?,18-/m0/s1.
What are the key properties of (2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 499.06 g/mol, XLogP of 2.77, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[(2-amino-3-sulfanylpropyl)amino]-6-(2-chlorophenyl)-2-pyridinyl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54051314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).