methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate

C14H24N4O3 — CID 12005776

IUPACmethyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)NCCCn1ccnc1)C(=O)OC
InChIInChI=1S/C14H24N4O3/c1-4-11(2)12(13(19)21-3)17-14(20)16-6-5-8-18-9-7-15-10-18/h7,9-12H,4-6,8H2,1-3H3,(H2,16,17,20)/t11?,12-/m0/s1
InChIKeyBJIFFNJXJIXDCS-KIYNQFGBSA-N
MW296.37 g/mol
LogP1.16
Rot. Bonds8

About methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate

methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate (PubChem CID 12005776) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate
PubChem CID12005776
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Namemethyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)NCCCn1ccnc1)C(=O)OC
InChIInChI=1S/C14H24N4O3/c1-4-11(2)12(13(19)21-3)17-14(20)16-6-5-8-18-9-7-15-10-18/h7,9-12H,4-6,8H2,1-3H3,(H2,16,17,20)/t11?,12-/m0/s1
InChIKeyBJIFFNJXJIXDCS-KIYNQFGBSA-N
XLogP1.16
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.16
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

2-[(Imidazole-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 44306172
methyl (2S)-2-(imidazole-1-carbonylamino)propanoate
CID 44306017
methyl (2R)-2-(imidazole-1-carbonylamino)pentanoate
CID 44306136
methyl (2R)-2-(imidazole-1-carbonylamino)-3-methylbutanoate
CID 44306165
methyl (2S)-2-(imidazole-1-carbonylamino)-4-methylpentanoate
CID 44306182
methyl (2S)-2-(imidazole-1-carbonylamino)-3-methylpentanoate
CID 44306184
2-[(Imidazole-1-carbonyl)-amino]-3-methyl-butyric acid methyl ester
CID 44306517
2-[(Imidazole-1-carbonyl)-amino]-hexanoic acid methyl ester
CID 44306533
methyl (2R)-2-(1H-imidazol-1-yl)-4-methylpentanoate
CID 122164028
Methyl 4-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]pentanoate
CID 47115589
methyl [2-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)-1-methyl-2-oxoethyl]carbamate
CID 91780553
methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate
CID 99778948

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate (CID 12005776) is methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate is CCC(C)[C@H](NC(=O)NCCCn1ccnc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate?
The InChIKey is BJIFFNJXJIXDCS-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-4-11(2)12(13(19)21-3)17-14(20)16-6-5-8-18-9-7-15-10-18/h7,9-12H,4-6,8H2,1-3H3,(H2,16,17,20)/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate?
methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate has a molecular weight of 296.37 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-3-methylpentanoate is sourced from PubChem (CID 12005776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).