(E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C21H39N3O4 — CID 58650543

IUPAC(E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(N)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChIInChI=1S/C21H39N3O4/c1-10-21(22,11-2)19(28)23-16(20(6,7)8)17(25)24(9)15(13(3)4)12-14(5)18(26)27/h12-13,15-16H,10-11,22H2,1-9H3,(H,23,28)(H,26,27)/b14-12+/t15-,16-/m1/s1
InChIKeyVQEXEBHXMNQYSV-XRZYUTHKSA-N
MW397.56 g/mol
LogP2.55
Rot. Bonds9

About (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 58650543) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID58650543
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Name(E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(N)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChIInChI=1S/C21H39N3O4/c1-10-21(22,11-2)19(28)23-16(20(6,7)8)17(25)24(9)15(13(3)4)12-14(5)18(26)27/h12-13,15-16H,10-11,22H2,1-9H3,(H,23,28)(H,26,27)/b14-12+/t15-,16-/m1/s1
InChIKeyVQEXEBHXMNQYSV-XRZYUTHKSA-N
XLogP2.55
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 58650543) is (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(N)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is VQEXEBHXMNQYSV-XRZYUTHKSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-10-21(22,11-2)19(28)23-16(20(6,7)8)17(25)24(9)15(13(3)4)12-14(5)18(26)27/h12-13,15-16H,10-11,22H2,1-9H3,(H,23,28)(H,26,27)/b14-12+/t15-,16-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 397.56 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 58650543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).