methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate

C10H16N4O3 — CID 107876560

IUPACmethyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)N(C)C
InChIInChI=1S/C10H16N4O3/c1-14(2)10(16)13-8(9(15)17-3)4-7-5-11-6-12-7/h5-6,8H,4H2,1-3H3,(H,11,12)(H,13,16)/t8-/m0/s1
InChIKeyMSGCFIKHPSPBRS-QMMMGPOBSA-N
MW240.26 g/mol
LogP-0.23
Rot. Bonds4

About methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 107876560) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID107876560
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Namemethyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)N(C)C
InChIInChI=1S/C10H16N4O3/c1-14(2)10(16)13-8(9(15)17-3)4-7-5-11-6-12-7/h5-6,8H,4H2,1-3H3,(H,11,12)(H,13,16)/t8-/m0/s1
InChIKeyMSGCFIKHPSPBRS-QMMMGPOBSA-N
XLogP-0.23
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
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CID 550126
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
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methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
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methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
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methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
methyl (2S)-2-(diethylsulfamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876610
methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate (CID 107876560) is methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)N(C)C.
What is the InChIKey of methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is MSGCFIKHPSPBRS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-14(2)10(16)13-8(9(15)17-3)4-7-5-11-6-12-7/h5-6,8H,4H2,1-3H3,(H,11,12)(H,13,16)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 240.26 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 107876560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).