methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate

C12H24N2O3 — CID 97038427

IUPACmethyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)NCC(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O3/c1-6-9(4)10(11(15)17-5)14-12(16)13-7-8(2)3/h8-10H,6-7H2,1-5H3,(H2,13,14,16)/t9-,10-/m0/s1
InChIKeyKLPMXYNKWISGBG-UWVGGRQHSA-N
MW244.33 g/mol
LogP1.53
Rot. Bonds6

About methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate

methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate (PubChem CID 97038427) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate
PubChem CID97038427
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)NCC(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O3/c1-6-9(4)10(11(15)17-5)14-12(16)13-7-8(2)3/h8-10H,6-7H2,1-5H3,(H2,13,14,16)/t9-,10-/m0/s1
InChIKeyKLPMXYNKWISGBG-UWVGGRQHSA-N
XLogP1.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
methyl 3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate
CID 3409268
methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate
CID 3755808
methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate
CID 15017829
methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate
CID 16682459
methyl 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoate
CID 4221669
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
CID 3571846
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate
CID 60851923
methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 51432316
methyl 3-ethyl-2-(2-methylpropylamino)pentanoate
CID 61317915
methyl 2-(2-hydroxyethoxycarbonylamino)-3-methylpentanoate
CID 79345601

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate (CID 97038427) is methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate is CC[C@H](C)[C@H](NC(=O)NCC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate?
The InChIKey is KLPMXYNKWISGBG-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-6-9(4)10(11(15)17-5)14-12(16)13-7-8(2)3/h8-10H,6-7H2,1-5H3,(H2,13,14,16)/t9-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate?
methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate has a molecular weight of 244.33 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate is sourced from PubChem (CID 97038427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).