methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate

C15H29N3O4 — CID 663402

IUPACmethyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate
SMILESCCC(C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)OC
InChIInChI=1S/C15H29N3O4/c1-4-12(2)13(14(19)21-3)17-15(20)16-6-5-7-18-8-10-22-11-9-18/h12-13H,4-11H2,1-3H3,(H2,16,17,20)/t12?,13-/m0/s1
InChIKeyCTWCFLTWOSPUGK-ABLWVSNPSA-N
MW315.41 g/mol
LogP0.60
Rot. Bonds8

About methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate

methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate (PubChem CID 663402) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate
PubChem CID663402
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Namemethyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate
SMILESCCC(C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)OC
InChIInChI=1S/C15H29N3O4/c1-4-12(2)13(14(19)21-3)17-15(20)16-6-5-7-18-8-10-22-11-9-18/h12-13H,4-11H2,1-3H3,(H2,16,17,20)/t12?,13-/m0/s1
InChIKeyCTWCFLTWOSPUGK-ABLWVSNPSA-N
XLogP0.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
CID 944219
(S)-4-Methyl-2-[(4-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 944347
(S)-3-Methyl-2-[(4-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid
CID 16682089
(S)-3-Methyl-2-[(piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 16682292
(S)-4-Methyl-2-[(2-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 16682389
(S)-2-[3-(3-Isopropoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682446
(S)-2-[3-(3-Butoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682459
(S)-3-Methyl-2-[(4-methyl-piperazine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 12004626
(S)-4-Methyl-2-[(piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 938928
(S)-3-Methyl-2-[(4-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 16405217
(S)-2-[3-(3-Butoxy-propyl)-ureido]-3-methyl-pentanoic acid
CID 16682237
(S)-2-[3-(3-Ethoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682480

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate (CID 663402) is methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate is CCC(C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate?
The InChIKey is CTWCFLTWOSPUGK-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H29N3O4/c1-4-12(2)13(14(19)21-3)17-15(20)16-6-5-7-18-8-10-22-11-9-18/h12-13H,4-11H2,1-3H3,(H2,16,17,20)/t12?,13-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate?
methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate has a molecular weight of 315.41 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate is sourced from PubChem (CID 663402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).