methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate

C21H37N3O7 — CID 123258532

IUPACmethyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)C(C)(C)N)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C21H37N3O7/c1-10-11-30-12-14(23-19(28)31-20(4,5)6)16(25)24(18(27)21(7,8)22)15(13(2)3)17(26)29-9/h10,13-15H,1,11-12,22H2,2-9H3,(H,23,28)/t14-,15-/m0/s1
InChIKeyVEOIKKNPYUUEGS-GJZGRUSLSA-N
MW443.54 g/mol
LogP1.37
Rot. Bonds10

About methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate (PubChem CID 123258532) has the molecular formula C21H37N3O7 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
PubChem CID123258532
Molecular FormulaC21H37N3O7
Molecular Weight443.54 g/mol
Exact Mass443.26
IUPAC Namemethyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)C(C)(C)N)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C21H37N3O7/c1-10-11-30-12-14(23-19(28)31-20(4,5)6)16(25)24(18(27)21(7,8)22)15(13(2)3)17(26)29-9/h10,13-15H,1,11-12,22H2,2-9H3,(H,23,28)/t14-,15-/m0/s1
InChIKeyVEOIKKNPYUUEGS-GJZGRUSLSA-N
XLogP1.37
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

Boc-Val-Leu-Gly-Oallyl
CID 100936973
N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
Alloc-Val-Asn-Val-OtBu
CID 135071534
Alloc-Val-Asn(Me)-Val-OtBu
CID 154719844
Boc-Ser(allyl)-Val-Leu-D-Gly(allyl)-OMe
CID 101056888
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671348
O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671349
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine
CID 86671352
N-tert-butoxycarbonyl O-allyl L-seryl alpha,alpha-dimethylglycyl L-valine
CID 86671353
N-tert-butoxycarbonyl O-allyl L-seryl glycine methyl ester
CID 86671356
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valyl O-allyl L-seryl glycine methyl ester
CID 86671359
N-tert-butoxycarbonyl O-allyl L-seryl alpha,alpha-dimethylglycyl O-allyl L-seryl glycine methyl ester
CID 86671360

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate (CID 123258532) is methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)C(C)(C)N)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate?
The InChIKey is VEOIKKNPYUUEGS-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H37N3O7/c1-10-11-30-12-14(23-19(28)31-20(4,5)6)16(25)24(18(27)21(7,8)22)15(13(2)3)17(26)29-9/h10,13-15H,1,11-12,22H2,2-9H3,(H,23,28)/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate has a molecular weight of 443.54 g/mol, XLogP of 1.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 123258532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).