(E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C20H38N2O5 — CID 154932369

IUPAC(E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C20H38N2O5/c1-12(2)14(11-13(3)17(24)25)22(10)16(23)15(19(4,5)6)21-18(26)27-20(7,8)9/h11-12,14-15,18,21,26H,1-10H3,(H,24,25)/b13-11+/t14-,15-,18?/m1/s1
InChIKeyGVRUICNBBLCOEN-AEQOTBQSSA-N
MW386.53 g/mol
LogP2.60
Rot. Bonds8

About (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 154932369) has the molecular formula C20H38N2O5 and a molecular weight of 386.53 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID154932369
Molecular FormulaC20H38N2O5
Molecular Weight386.53 g/mol
Exact Mass386.28
IUPAC Name(E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C20H38N2O5/c1-12(2)14(11-13(3)17(24)25)22(10)16(23)15(19(4,5)6)21-18(26)27-20(7,8)9/h11-12,14-15,18,21,26H,1-10H3,(H,24,25)/b13-11+/t14-,15-,18?/m1/s1
InChIKeyGVRUICNBBLCOEN-AEQOTBQSSA-N
XLogP2.60
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Related Compounds

4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90424007
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 86593139
(E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161238662
(E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 122467535
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11123577
(4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91119521
(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 143023455
(4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90823572
(E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11305984
(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58649961
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91442134
(4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90994649

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 154932369) is (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(O)OC(C)(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is GVRUICNBBLCOEN-AEQOTBQSSA-N. The full InChI is InChI=1S/C20H38N2O5/c1-12(2)14(11-13(3)17(24)25)22(10)16(23)15(19(4,5)6)21-18(26)27-20(7,8)9/h11-12,14-15,18,21,26H,1-10H3,(H,24,25)/b13-11+/t14-,15-,18?/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 386.53 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 154932369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).