(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid

C14H25N3O4S — CID 12054511

IUPAC(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid
SMILESC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C
InChIInChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m0/s1
InChIKeyIVBOUFAWPCPFTQ-JGVFFNPUSA-N
MW331.44 g/mol
LogP0.08
Rot. Bonds6

About (3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid

(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid (PubChem CID 12054511) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid
PubChem CID12054511
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Name(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid
SMILESC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C
InChIInChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m0/s1
InChIKeyIVBOUFAWPCPFTQ-JGVFFNPUSA-N
XLogP0.08
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid?
The IUPAC name of (3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid (CID 12054511) is (3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid?
The canonical SMILES for (3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid is C[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C.
What is the InChIKey of (3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid?
The InChIKey is IVBOUFAWPCPFTQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m0/s1.
What are the key properties of (3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid?
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid has a molecular weight of 331.44 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 12054511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).