(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C15H29N3O6S — CID 154980187

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCS(C)(=O)=O)C(C)C)C(=O)O
InChIInChI=1S/C15H29N3O6S/c1-8(2)11(14(20)18-12(9(3)4)15(21)22)17-13(19)10(16)6-7-25(5,23)24/h8-12H,6-7,16H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyURPOQYFQFDWWCQ-SRVKXCTJSA-N
MW379.48 g/mol
LogP-0.89
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 154980187) has the molecular formula C15H29N3O6S and a molecular weight of 379.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID154980187
Molecular FormulaC15H29N3O6S
Molecular Weight379.48 g/mol
Exact Mass379.18
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCS(C)(=O)=O)C(C)C)C(=O)O
InChIInChI=1S/C15H29N3O6S/c1-8(2)11(14(20)18-12(9(3)4)15(21)22)17-13(19)10(16)6-7-25(5,23)24/h8-12H,6-7,16H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyURPOQYFQFDWWCQ-SRVKXCTJSA-N
XLogP-0.89
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 154980187) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCS(C)(=O)=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is URPOQYFQFDWWCQ-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H29N3O6S/c1-8(2)11(14(20)18-12(9(3)4)15(21)22)17-13(19)10(16)6-7-25(5,23)24/h8-12H,6-7,16H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 379.48 g/mol, XLogP of -0.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 154980187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).