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

C21H37N3O7 — CID 86671352

IUPAC(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H37N3O7/c1-9-10-30-11-14(22-20(29)31-21(6,7)8)17(25)23-15(12(2)3)18(26)24-16(13(4)5)19(27)28/h9,12-16H,1,10-11H2,2-8H3,(H,22,29)(H,23,25)(H,24,26)(H,27,28)/t14-,15-,16-/m0/s1
InChIKeyFLSBTRATCKJWNW-JYJNAYRXSA-N
MW443.54 g/mol
LogP1.45
Rot. Bonds12

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

(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid (PubChem CID 86671352) has the molecular formula C21H37N3O7 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid
PubChem CID86671352
Molecular FormulaC21H37N3O7
Molecular Weight443.54 g/mol
Exact Mass443.26
IUPAC Name(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H37N3O7/c1-9-10-30-11-14(22-20(29)31-21(6,7)8)17(25)23-15(12(2)3)18(26)24-16(13(4)5)19(27)28/h9,12-16H,1,10-11H2,2-8H3,(H,22,29)(H,23,25)(H,24,26)(H,27,28)/t14-,15-,16-/m0/s1
InChIKeyFLSBTRATCKJWNW-JYJNAYRXSA-N
XLogP1.45
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.45
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-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid 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
O-allyl L-seryl L-valyl L-valyl O-allyl L-seryl glycine methyl ester trifluoroacetate
CID 86671361
O-allyl L-seryl L-valyl L-valyl L-seryl glycine methyl ester trifluoroacetate
CID 131740537
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
Boc-xiThr-Val-OtBu
CID 146161325
Alloc-Val-Asn(Me)-Val-OtBu
CID 154719844
methyl O-acryloyl-N-((tert-butoxycarbonyl)-L-leucyl)-L-threoninate
CID 164889153
Boc-Ser(allyl)-Val-Leu-D-Gly(allyl)-OMe
CID 101056888
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid (CID 86671352) is (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid?
The InChIKey is FLSBTRATCKJWNW-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H37N3O7/c1-9-10-30-11-14(22-20(29)31-21(6,7)8)17(25)23-15(12(2)3)18(26)24-16(13(4)5)19(27)28/h9,12-16H,1,10-11H2,2-8H3,(H,22,29)(H,23,25)(H,24,26)(H,27,28)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid has a molecular weight of 443.54 g/mol, XLogP of 1.45, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoic acid is sourced from PubChem (CID 86671352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).