(4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C19H27N3O4 — CID 123634876

IUPAC(4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)CNC(=O)c1cccc(CN)c1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-12(2)16(8-13(3)19(25)26)22(4)17(23)11-21-18(24)15-7-5-6-14(9-15)10-20/h5-9,12,16H,10-11,20H2,1-4H3,(H,21,24)(H,25,26)/t16-/m1/s1
InChIKeyOSUYMBYUUYEEOE-MRXNPFEDSA-N
MW361.44 g/mol
LogP1.39
Rot. Bonds8

About (4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 123634876) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID123634876
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)CNC(=O)c1cccc(CN)c1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-12(2)16(8-13(3)19(25)26)22(4)17(23)11-21-18(24)15-7-5-6-14(9-15)10-20/h5-9,12,16H,10-11,20H2,1-4H3,(H,21,24)(H,25,26)/t16-/m1/s1
InChIKeyOSUYMBYUUYEEOE-MRXNPFEDSA-N
XLogP1.39
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 71099101
(E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161300643
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158369721
(E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane
CID 162004022
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
3-(aminomethyl)-N-(2,2,4-trimethylpentyl)benzamide
CID 115161209
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
N-[2-(dimethylamino)-2-oxoethyl]-3-(methoxymethyl)benzamide
CID 9481032
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
CID 159047631
benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
CID 160541168
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 123634876) is (4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=C[C@H](C(C)C)N(C)C(=O)CNC(=O)c1cccc(CN)c1)C(=O)O.
What is the InChIKey of (4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is OSUYMBYUUYEEOE-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-12(2)16(8-13(3)19(25)26)22(4)17(23)11-21-18(24)15-7-5-6-14(9-15)10-20/h5-9,12,16H,10-11,20H2,1-4H3,(H,21,24)(H,25,26)/t16-/m1/s1.
What are the key properties of (4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 361.44 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 123634876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).