(4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

About (4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90752641) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	90752641
Molecular Formula	C23H41N3O4
Molecular Weight	423.60 g/mol
Exact Mass	423.31
IUPAC Name	(4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C(C)CCCN1C)C(C)(C)C)C(=O)O
InChI	InChI=1S/C23H41N3O4/c1-14(2)17(13-16(4)22(29)30)26(9)21(28)19(23(5,6)7)24-20(27)18-15(3)11-10-12-25(18)8/h13-15,17-19H,10-12H2,1-9H3,(H,24,27)(H,29,30)/t15?,17-,18-,19-/m1/s1
InChIKey	JTBIPEXNAJYNBU-OFJUMYTHSA-N
XLogP	2.76
TPSA	89.95 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 90752641) is (4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C(C)CCCN1C)C(C)(C)C)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is JTBIPEXNAJYNBU-OFJUMYTHSA-N. The full InChI is InChI=1S/C23H41N3O4/c1-14(2)17(13-16(4)22(29)30)26(9)21(28)19(23(5,6)7)24-20(27)18-15(3)11-10-12-25(18)8/h13-15,17-19H,10-12H2,1-9H3,(H,24,27)(H,29,30)/t15?,17-,18-,19-/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 423.60 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90752641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).