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

C48H90N6O15 — CID 139066302

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.CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/3C16H30N2O5/c3*1-8-22-14(20)11(4)17-13(19)12(9-10(2)3)18-15(21)23-16(5,6)7/h3*10-12H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t3*11-,12-/m000/s1
InChIKeyRNZPCROLGHMJSL-AZRBBHAPSA-N
MW991.27 g/mol
LogP5.98
Rot. Bonds21

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 139066302) has the molecular formula C48H90N6O15 and a molecular weight of 991.27 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 CID139066302
Molecular FormulaC48H90N6O15
Molecular Weight991.27 g/mol
Exact Mass990.65
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.CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/3C16H30N2O5/c3*1-8-22-14(20)11(4)17-13(19)12(9-10(2)3)18-15(21)23-16(5,6)7/h3*10-12H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t3*11-,12-/m000/s1
InChIKeyRNZPCROLGHMJSL-AZRBBHAPSA-N
XLogP5.98
TPSA281.19 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500991.27
LogP ≤ 55.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

cyclo[OAla-Val-D-OLeu-D-Val-OAla-Val-D-OLeu-D-Val-OAla-Val-D-OLeu-D-Val]
CID 122177535
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoate
CID 71461223
Cereulide
CID 10057089
[1-(1-Carbamoyl-3-methyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 3108335
Boc-Val-Ala-Leu-al
CID 44386813
methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride
CID 70685319
tert-butyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate
CID 75381012
CID 12442968
CID 12442968
Taxlllaid A
CID 122205185
{(R)-5-[(R)-2-((S)-2-Acetylamino-4-methyl-pentanoylamino)-4-methyl-pentanoylamino]-6-oxo-hexyl}-carbamic acid tert-butyl ester
CID 44367166
{1-[1-(1-Carbamoyl-ethylcarbamoyl)-2-methyl-propylcarbamoyl]-3-methyl-butyl}-carbamic acid tert-butyl ester
CID 651440
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 14135489

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 139066302) 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.CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.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 RNZPCROLGHMJSL-AZRBBHAPSA-N. The full InChI is InChI=1S/3C16H30N2O5/c3*1-8-22-14(20)11(4)17-13(19)12(9-10(2)3)18-15(21)23-16(5,6)7/h3*10-12H,8-9H2,1-7H3,(H,17,19)(H,18,21)/t3*11-,12-/m000/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 991.27 g/mol, XLogP of 5.98, 21 rotatable bonds, 6 hydrogen bond donors, and 15 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 139066302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).