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'}

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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).