methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C17H31N3O5 — CID 86671349

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESC=CCOC[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C17H31N3O5/c1-7-8-25-9-12(18)15(21)19-13(10(2)3)16(22)20-14(11(4)5)17(23)24-6/h7,10-14H,1,8-9,18H2,2-6H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
InChIKeyPLOFJHUVKWSOKX-IHRRRGAJSA-N
MW357.45 g/mol
LogP-0.03
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 86671349) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID86671349
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESC=CCOC[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C17H31N3O5/c1-7-8-25-9-12(18)15(21)19-13(10(2)3)16(22)20-14(11(4)5)17(23)24-6/h7,10-14H,1,8-9,18H2,2-6H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
InChIKeyPLOFJHUVKWSOKX-IHRRRGAJSA-N
XLogP-0.03
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
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 methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

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
[(3S,6S,12S,16Z)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]azanium;2,2,2-trifluoroacetate
CID 87398966
[(3S,6S,9S,12S,16Z)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]azanium;2,2,2-trifluoroacetate
CID 88937539
O-allyl L-seryl L-valyl L-valyl L-seryl glycine methyl ester trifluoroacetate
CID 131740537
methyl 2-[[(3S,6S,9S,12S,16E)-12-amino-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 171932831
methyl 2-[[(3S,6S,9S,12S)-12-amino-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 173471100
prop-2-enyl (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoate
CID 16070369
methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
CID 123258532
H-D-Leu-Ser(allyl)-NHMe.TFA
CID 11326614
[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]azanium;2,2,2-trifluoroacetate
CID 88937537
[(3S,6S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]azanium;2,2,2-trifluoroacetate
CID 88937541

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 86671349) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is C=CCOC[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is PLOFJHUVKWSOKX-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-7-8-25-9-12(18)15(21)19-13(10(2)3)16(22)20-14(11(4)5)17(23)24-6/h7,10-14H,1,8-9,18H2,2-6H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 357.45 g/mol, XLogP of -0.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 86671349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).