(4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

About (4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 91217109) has the molecular formula C21H37N3O4S and a molecular weight of 427.61 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	91217109
Molecular Formula	C21H37N3O4S
Molecular Weight	427.61 g/mol
Exact Mass	427.25
IUPAC Name	(4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCSCN1C)C(C)(C)C)C(=O)O
InChI	InChI=1S/C21H37N3O4S/c1-13(2)16(11-14(3)20(27)28)24(8)19(26)17(21(4,5)6)22-18(25)15-9-10-29-12-23(15)7/h11,13,15-17H,9-10,12H2,1-8H3,(H,22,25)(H,27,28)/t15?,16-,17-/m1/s1
InChIKey	YOISADKLGLOQJS-YJEKIOLLSA-N
XLogP	2.43
TPSA	89.95 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.61
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 91217109) is (4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCSCN1C)C(C)(C)C)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is YOISADKLGLOQJS-YJEKIOLLSA-N. The full InChI is InChI=1S/C21H37N3O4S/c1-13(2)16(11-14(3)20(27)28)24(8)19(26)17(21(4,5)6)22-18(25)15-9-10-29-12-23(15)7/h11,13,15-17H,9-10,12H2,1-8H3,(H,22,25)(H,27,28)/t15?,16-,17-/m1/s1.

What are the key properties of (4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 427.61 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 91217109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).