methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate

C48H90N6O15 — CID 139204851

IUPACmethyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/3C16H30N2O5/c3*1-9(2)11(18-15(21)23-16(5,6)7)13(19)17-12(10(3)4)14(20)22-8/h3*9-12H,1-8H3,(H,17,19)(H,18,21)/t3*11-,12-/m111/s1
InChIKeyNGAATAPDDMRTSQ-VOLLDKSYSA-N
MW991.27 g/mol
LogP5.55
Rot. Bonds18

About methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate

methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate (PubChem CID 139204851) has the molecular formula C48H90N6O15 and a molecular weight of 991.27 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
PubChem CID139204851
Molecular FormulaC48H90N6O15
Molecular Weight991.27 g/mol
Exact Mass990.65
IUPAC Namemethyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/3C16H30N2O5/c3*1-9(2)11(18-15(21)23-16(5,6)7)13(19)17-12(10(3)4)14(20)22-8/h3*9-12H,1-8H3,(H,17,19)(H,18,21)/t3*11-,12-/m111/s1
InChIKeyNGAATAPDDMRTSQ-VOLLDKSYSA-N
XLogP5.55
TPSA281.19 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500991.27
LogP ≤ 55.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate with MolForge

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Related Compounds

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
2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]acetic acid
CID 7014901
Ac-Ala-Val-Ome
CID 166176924
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
CID 127044382
tert-butyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate
CID 75381012
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 14135489
L-Alanine, N-(N-acetyl-L-valyl)-methyl ester
CID 143301
tert-Butyloxycarbonyl-aminoisobutyryl-valyl-aminoisobutyryl-aminoisobutyryl-valyl-valyl-valyl-aminoisobutyryl-valyl-aminoisobutyryl methyl ester
CID 194732
t-Butyloxycarbonyl-valyl-alanyl-leucyl-2-aminoisobutyryl-valyl-alanyl-leucyl-2-aminoisobutyryl methyl ester
CID 5487330
tert-Butyloxycarbonyl-valyl-alanyl-leucyl-2-aminoisobutyryl-valyl-alanyl-leucyl methyl ester
CID 5748440
Glycine, (N-(N-(N-carboxy-L-leucyl)-L-leucyl)-,) N-tert-butyl methyl ester
CID 282884

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate (CID 139204851) is methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate is COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The InChIKey is NGAATAPDDMRTSQ-VOLLDKSYSA-N. The full InChI is InChI=1S/3C16H30N2O5/c3*1-9(2)11(18-15(21)23-16(5,6)7)13(19)17-12(10(3)4)14(20)22-8/h3*9-12H,1-8H3,(H,17,19)(H,18,21)/t3*11-,12-/m111/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate has a molecular weight of 991.27 g/mol, XLogP of 5.55, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate is sourced from PubChem (CID 139204851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).