(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid

C20H35N3O7 — CID 86671353

IUPAC(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C20H35N3O7/c1-9-10-29-11-13(21-18(28)30-19(4,5)6)15(24)23-20(7,8)17(27)22-14(12(2)3)16(25)26/h9,12-14H,1,10-11H2,2-8H3,(H,21,28)(H,22,27)(H,23,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyXDPOVJYXUOHIDU-KBPBESRZSA-N
MW429.51 g/mol
LogP1.20
Rot. Bonds11

About (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid (PubChem CID 86671353) has the molecular formula C20H35N3O7 and a molecular weight of 429.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid
PubChem CID86671353
Molecular FormulaC20H35N3O7
Molecular Weight429.51 g/mol
Exact Mass429.25
IUPAC Name(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C20H35N3O7/c1-9-10-29-11-13(21-18(28)30-19(4,5)6)15(24)23-20(7,8)17(27)22-14(12(2)3)16(25)26/h9,12-14H,1,10-11H2,2-8H3,(H,21,28)(H,22,27)(H,23,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyXDPOVJYXUOHIDU-KBPBESRZSA-N
XLogP1.20
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid with MolForge

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Related Compounds

N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
CID 123258532
Alloc-Val-Asn-Val-OtBu
CID 135071534
Alloc-Val-Asn(Me)-Val-OtBu
CID 154719844
2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid
CID 68658426
((Allyloxy)carbonyl)-L-valyl-L-alanine
CID 85783867
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 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 (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid (CID 86671353) is (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid?
The InChIKey is XDPOVJYXUOHIDU-KBPBESRZSA-N. The full InChI is InChI=1S/C20H35N3O7/c1-9-10-29-11-13(21-18(28)30-19(4,5)6)15(24)23-20(7,8)17(27)22-14(12(2)3)16(25)26/h9,12-14H,1,10-11H2,2-8H3,(H,21,28)(H,22,27)(H,23,24)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid has a molecular weight of 429.51 g/mol, XLogP of 1.20, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 86671353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).