ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

C16H30N2O5 — CID 10892878

IUPACethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-8-22-14(20)11(4)17-13(19)12(9-10(2)3)18-15(21)23-16(5,6)7/h10-12H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t11-,12-/m0/s1
InChIKeyVUEKTSVRJGQXTA-RYUDHWBXSA-N
MW330.43 g/mol
LogP1.99
Rot. Bonds7

About ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 10892878) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
PubChem CID10892878
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nameethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-8-22-14(20)11(4)17-13(19)12(9-10(2)3)18-15(21)23-16(5,6)7/h10-12H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t11-,12-/m0/s1
InChIKeyVUEKTSVRJGQXTA-RYUDHWBXSA-N
XLogP1.99
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate with MolForge

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Related Compounds

Leucyl-leucine-methyl ester
CID 7016877
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-methyl-butanoate
CID 71454071
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoate
CID 71461223
[1-(1-Carbamoyl-3-methyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 3108335
[(S)-1-(3-Ethylcarbamoyl-propylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 44330943
Boc-Val-Ala-Leu-al
CID 44386813
NCGC00386076-01_C19H33N3O5_2,8-Diisobutyl-5-methyl-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone
CID 45359193
N-(tert-butoxycarbonyl)leucylleucine
CID 3243056
ALA zwitterion
CID 7016118
tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 3103034
methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 103954779
tert-butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 2818159

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 10892878) is ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The InChIKey is VUEKTSVRJGQXTA-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-8-22-14(20)11(4)17-13(19)12(9-10(2)3)18-15(21)23-16(5,6)7/h10-12H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t11-,12-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 330.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 10892878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).