(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid

C18H27NO3S2 — CID 44581662

IUPAC(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid
SMILESCC(C)c1ccc(C(C)SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C18H27NO3S2/c1-11(2)14-5-7-15(8-6-14)13(4)24-10-16(18(21)22)19-17(20)12(3)9-23/h5-8,11-13,16,23H,9-10H2,1-4H3,(H,19,20)(H,21,22)/t12-,13?,16+/m1/s1
InChIKeyVWTTZNYOLWVZMX-LRRQEPCHSA-N
MW369.55 g/mol
LogP3.74
Rot. Bonds9

About (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid

(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid (PubChem CID 44581662) has the molecular formula C18H27NO3S2 and a molecular weight of 369.55 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid
PubChem CID44581662
Molecular FormulaC18H27NO3S2
Molecular Weight369.55 g/mol
Exact Mass369.14
IUPAC Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid
SMILESCC(C)c1ccc(C(C)SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C18H27NO3S2/c1-11(2)14-5-7-15(8-6-14)13(4)24-10-16(18(21)22)19-17(20)12(3)9-23/h5-8,11-13,16,23H,9-10H2,1-4H3,(H,19,20)(H,21,22)/t12-,13?,16+/m1/s1
InChIKeyVWTTZNYOLWVZMX-LRRQEPCHSA-N
XLogP3.74
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid (CID 44581662) is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid is CC(C)c1ccc(C(C)SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid?
The InChIKey is VWTTZNYOLWVZMX-LRRQEPCHSA-N. The full InChI is InChI=1S/C18H27NO3S2/c1-11(2)14-5-7-15(8-6-14)13(4)24-10-16(18(21)22)19-17(20)12(3)9-23/h5-8,11-13,16,23H,9-10H2,1-4H3,(H,19,20)(H,21,22)/t12-,13?,16+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid?
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid has a molecular weight of 369.55 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[1-(4-propan-2-ylphenyl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 44581662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).