2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

C16H29NO3S — CID 65442695

IUPAC2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CCCC(C)NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C16H29NO3S/c1-12(2)5-4-6-13(3)17-14(18)10-21-11-16(7-8-16)9-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyBGIPKPSCPLHBHK-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.31
Rot. Bonds11

About 2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442695) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442695
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CCCC(C)NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C16H29NO3S/c1-12(2)5-4-6-13(3)17-14(18)10-21-11-16(7-8-16)9-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyBGIPKPSCPLHBHK-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65441697
2-[1-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 60661834
2-(2-aminopropylsulfanyl)-N-(6-methylheptan-2-yl)acetamide
CID 66217982
2-[1-[[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442281
3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138255
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570148
2-benzylsulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 4051630
2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65441715
2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442677
2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443701
2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444110

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65442695) is 2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)CCCC(C)NC(=O)CSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is BGIPKPSCPLHBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-12(2)5-4-6-13(3)17-14(18)10-21-11-16(7-8-16)9-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 315.48 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).