methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate

C20H30N4O5 — CID 126483001

IUPACmethyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCN(C(=O)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H30N4O5/c1-14(2)13-17(18(25)29-4)22-20(27)24-11-9-23(10-12-24)19(26)21-15-5-7-16(28-3)8-6-15/h5-8,14,17H,9-13H2,1-4H3,(H,21,26)(H,22,27)/t17-/m0/s1
InChIKeyJEXFITLYOFLMTH-KRWDZBQOSA-N
MW406.48 g/mol
LogP2.14
Rot. Bonds6

About methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate (PubChem CID 126483001) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
PubChem CID126483001
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Namemethyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCN(C(=O)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H30N4O5/c1-14(2)13-17(18(25)29-4)22-20(27)24-11-9-23(10-12-24)19(26)21-15-5-7-16(28-3)8-6-15/h5-8,14,17H,9-13H2,1-4H3,(H,21,26)(H,22,27)/t17-/m0/s1
InChIKeyJEXFITLYOFLMTH-KRWDZBQOSA-N
XLogP2.14
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
CID 3938457
methyl 2-[[2-[2-(4-methoxyanilino)-2-oxoethoxy]acetyl]amino]-4-methylpentanoate
CID 3943629
methyl 4-methyl-2-[[4-(2-phenylethenyl)piperazine-1-carbonyl]amino]pentanoate
CID 5022081
methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
CID 8817915
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
1-N-(4-methoxyphenyl)-4-N-methyl-1,4-diazepane-1,4-dicarboxamide
CID 23800038
4-cyclopropyl-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 47455403
methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate
CID 101397777
(2S)-2-[[4-[(4-methoxybenzoyl)amino]piperidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 126482730
methyl (2S)-4-methyl-2-[[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]amino]pentanoate
CID 126483046
N-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6470039
4-(methoxymethyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 121091713

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate (CID 126483001) is methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)N1CCN(C(=O)Nc2ccc(OC)cc2)CC1.
What is the InChIKey of methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
The InChIKey is JEXFITLYOFLMTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-14(2)13-17(18(25)29-4)22-20(27)24-11-9-23(10-12-24)19(26)21-15-5-7-16(28-3)8-6-15/h5-8,14,17H,9-13H2,1-4H3,(H,21,26)(H,22,27)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate has a molecular weight of 406.48 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 126483001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).