methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate

C19H32N2O7 — CID 164889153

IUPACmethyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate
SMILESC=CC(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C19H32N2O7/c1-9-14(22)27-12(4)15(17(24)26-8)21-16(23)13(10-11(2)3)20-18(25)28-19(5,6)7/h9,11-13,15H,1,10H2,2-8H3,(H,20,25)(H,21,23)/t12-,13+,15+/m1/s1
InChIKeyRDIVNVBZMUEFSQ-IPYPFGDCSA-N
MW400.47 g/mol
LogP1.70
Rot. Bonds9

About methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate

methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate (PubChem CID 164889153) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate
PubChem CID164889153
Molecular FormulaC19H32N2O7
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Namemethyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate
SMILESC=CC(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C19H32N2O7/c1-9-14(22)27-12(4)15(17(24)26-8)21-16(23)13(10-11(2)3)20-18(25)28-19(5,6)7/h9,11-13,15H,1,10H2,2-8H3,(H,20,25)(H,21,23)/t12-,13+,15+/m1/s1
InChIKeyRDIVNVBZMUEFSQ-IPYPFGDCSA-N
XLogP1.70
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate with MolForge

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Launch Full Analysis

Related Compounds

Boc-Val-Leu-Gly-Oallyl
CID 100936973
N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 164668955
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
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine
CID 86671352
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valyl O-allyl L-seryl glycine methyl ester
CID 86671359
Ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate
CID 121380112
Ethyl 3-hydroxy-3-methyl-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate
CID 121385828
methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate
CID 121448488
Boc-D-Leu-Leu-OAllyl
CID 131729165
[(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 143223920

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate?
The IUPAC name of methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate (CID 164889153) is methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate is C=CC(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate?
The InChIKey is RDIVNVBZMUEFSQ-IPYPFGDCSA-N. The full InChI is InChI=1S/C19H32N2O7/c1-9-14(22)27-12(4)15(17(24)26-8)21-16(23)13(10-11(2)3)20-18(25)28-19(5,6)7/h9,11-13,15H,1,10H2,2-8H3,(H,20,25)(H,21,23)/t12-,13+,15+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate?
methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate has a molecular weight of 400.47 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-prop-2-enoyloxybutanoate is sourced from PubChem (CID 164889153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).