ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate

C18H34N2O6 — CID 11462976

IUPACethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O6/c1-8-25-15(22)10-14(21)13(9-11(2)3)20-16(23)12(4)19-17(24)26-18(5,6)7/h11-14,21H,8-10H2,1-7H3,(H,19,24)(H,20,23)/t12-,13-,14-/m0/s1
InChIKeyKXOGOFYTUDWSMI-IHRRRGAJSA-N
MW374.48 g/mol
LogP1.74
Rot. Bonds9

About ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate

ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate (PubChem CID 11462976) has the molecular formula C18H34N2O6 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
PubChem CID11462976
Molecular FormulaC18H34N2O6
Molecular Weight374.48 g/mol
Exact Mass374.24
IUPAC Nameethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O6/c1-8-25-15(22)10-14(21)13(9-11(2)3)20-16(23)12(4)19-17(24)26-18(5,6)7/h11-14,21H,8-10H2,1-7H3,(H,19,24)(H,20,23)/t12-,13-,14-/m0/s1
InChIKeyKXOGOFYTUDWSMI-IHRRRGAJSA-N
XLogP1.74
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
CID 71456200
ethyl (3R,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
CID 10324697
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 11071063
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
CID 541663
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[(2S)-1-[[1-(ethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 88683023
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
ethyl (3R,4R)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 56845744

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate?
The IUPAC name of ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate (CID 11462976) is ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate.
What is the SMILES notation for ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate?
The canonical SMILES for ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate is CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate?
The InChIKey is KXOGOFYTUDWSMI-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H34N2O6/c1-8-25-15(22)10-14(21)13(9-11(2)3)20-16(23)12(4)19-17(24)26-18(5,6)7/h11-14,21H,8-10H2,1-7H3,(H,19,24)(H,20,23)/t12-,13-,14-/m0/s1.
What are the key properties of ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate?
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate has a molecular weight of 374.48 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate is sourced from PubChem (CID 11462976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).