ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C13H26N2O4 — CID 130293337

IUPACethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)CC(CN)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4/c1-6-18-11(16)7-10(8-14)9(2)15-12(17)19-13(3,4)5/h9-10H,6-8,14H2,1-5H3,(H,15,17)/t9-,10?/m0/s1
InChIKeyCYSNVZLVUUYXPE-RGURZIINSA-N
MW274.36 g/mol
LogP1.43
Rot. Bonds6

About ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 130293337) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID130293337
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Nameethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)CC(CN)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4/c1-6-18-11(16)7-10(8-14)9(2)15-12(17)19-13(3,4)5/h9-10H,6-8,14H2,1-5H3,(H,15,17)/t9-,10?/m0/s1
InChIKeyCYSNVZLVUUYXPE-RGURZIINSA-N
XLogP1.43
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
tert-butyl N-[4-amino-3-(ethylamino)butan-2-yl]carbamate
CID 102729964
ethyl (3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoate
CID 71546484
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
CID 541663
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18607834
1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 122217658
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 130293337) is ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)CC(CN)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is CYSNVZLVUUYXPE-RGURZIINSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-6-18-11(16)7-10(8-14)9(2)15-12(17)19-13(3,4)5/h9-10H,6-8,14H2,1-5H3,(H,15,17)/t9-,10?/m0/s1.
What are the key properties of ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 274.36 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 130293337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).